Report 2007-2008

1. Introduction.

During the year 2008, because of the concomitant XXI Congress and General Assembly of the IUCr (Osaka, 23-31 August 2008), the activity of MIRSIG has been reduced but not suspended. Though the SIG was not officially involved in the definition of the programme, many MIRSIG members have contributed as appointed chairs, co-chairs and invited speakers to the Osaka IUCr Congress.

2. Past Activities.

Report on MIRSIG activity in 2007. Most of the activities of MIRSIG during the year 2007 were concerned with the organization of one plenary lecture and six microsymposia (out of which two in collaboration with other SIGs) within the annual ECA meeting ECM24.

At the ECM24(Marrakech, 22-27 August 2007) MIRSIG has promoted:

“text-indent: 0.64cm”> one Plenary Lecture:

• PL1. Carl H. Gorbitz : “Hydrophobic dipeptides as building blocks for the construction of nanoporous organic materials”

and six Microsymposia:

• MS19 – From molecular interactions to molecular assemblies

(Chair: Gastone Gilli; Co-chair: Luigi Nassimbeni)

• MS18 – Inclusion compounds: Structure and function

(Chair: Janusz Lipkowski – Co-chair: Susan Bourne)

• MS15 – Cocrystals of organic and organometallic compounds

(Chair: Roland Boese – Co-chair: William Jones)

– MS5 – Molecular recognition and drug discovery(with SIG 1)

(Chair: Rod Hubbard – Co-chair: Ylva Lindqvist)

• MS27 – Techniques of small molecule crystallization

(Chair: Ullrich Griesser – Co-chair: Martin Schmidt)

– MS14 – Advanced computational methods in structural chemistry(with SIG 13)

(Chair: Nour Eddine Ghermani – Co-chair: Angelo Gavezzotti )

“text-indent: 0.64cm”> We are glad to say that both the plenary lecture and the microsymposia were very well attended, despite of the unusual distance of the African venue and despite the unfortunate occurrence of a small number of last-minute cancellations that we were able to substitute without damages for the scientific program.

“text-indent: 0.64cm”> We take the occasion to thank the Chairman of ECM24, Prof. Abdelmalek Thalal, for the space granted to MIRSIG subjects as well as the Chairpersons and all the members of SIG #1 (Macromolecular Crystallography) and SIG #13 (Molecular Structure and Chemical Properties) that have contributed to the organization of the two joint microsymposia.

3. Future/Programmed Activities.

Report on MIRSIG activity in 2008. MIRSIG is presently preparing a number of suggestions for plenary lectures and microsymposia to be held at ECM25 (Istanbul, 9-14 August 2009). Following the guidelines exposed during the Programme Committee Meeting held in Marrakech, we intend to contribute to the Scientific Programme of ECM25 with the organization of two plenary lectures and six microsymposia (all in the perspective of maximizing the collaboration with other SIGs).

4. Other matters.

We will communicate the titles of the six microsymposia and the names of chairpersons and plenary lecturers as soon as possible. As for the space required in ECM25, we believe it is proportionate both to the number of MIRSIG members and to the participation in MIRSIG activities registered in previous meetings.

5. Five year ‘overview’, brief activity report (2004-2008)

MIRSIG was established in 1999 with the aim of promoting the inclusion of MIR activities in workshops and meetings, with particular regard to ECA annual meetings, and the cooperation with other scientific associations in the field of crystallography and physical and structural chemistry of molecular interactions. It has now some 180 members covering the complete spectrum of theoretical, general and applicative fields of MIR.

As documented by the detailed report, since 2004 MIRSIG has collaborated with other associations to the organization of four workshops and conferences and contributed to the scientific programme of ECMs with 1-2 plenary lectures and 6 microsymposia per meeting, all events attended by a wide audience testifying the interest of the European crystallographic community for MIR studies. Because of its interdisciplinary nature, MIRSIG has organized over the years several joint microsymposia with other SIGs and, in particular, a consolidated collaboration with SIG#1 (Macromolecular Crystallography), SIG#2 (Charge, Spin and Momentum Densities) and SIG#13 (Molecular Structure and Chemical Properties) has been established.

6. Estimated number of active members: 180

7. List SIG officers, name and e-mail, and specify their main function in the SIG:

Chairman: Roland Boese (Essen) ed.eu1732204794d-inu1732204794@eseo1732204794b.dna1732204794lor1732204794

Co-Chairman: Susan Bourne (Cape Town) az.ca1732204794.tcu.1732204794ecnei1732204794cs@eu1732204794syarx1732204794

Secretary: Paola Gilli (Ferrara) ti.ef1732204794inu@i1732204794llig.1732204794aloap1732204794

Supplementary Materials.

The MIRSIG Secretary

Report compiled by: Paola Gilli

ti.ef1732204794inu@i1732204794llig.1732204794aloap1732204794

Ferrara, 30 May 2008

Report 2006-2007

1. Introduction.

The Assembly of MIRSIG members, held on 8 August 2006 in Leuven during ECM23, has elected for the next three years the following MIRSIG Board:

Chairman: Roland Boese (Essen) <ed.eu1732204794d-inu1732204794@eseo1732204794b.dna1732204794lor1732204794>

Co-Chairman: Susan Bourne (Cape Town) <az.ca1732204794.tcu.1732204794ecnei1732204794cs@eu1732204794syarx1732204794>

Secretary: Paola Gilli (Ferrara) <ti.ef1732204794inu@i1732204794llig.1732204794aloap1732204794>

2. Past Activities.

Report on MIRSIG activity in 2006.Most of the activities of MIRSIG during the year 2006 were concerned with the organization of two plenary lectures and six microsymposia (out of which four in collaboration with other SIGs) within the annual ECA meeting ECM23.

At the ECM23 (Leuven, 6-11 August 2006) MIRSIG has promoted:

two Plenary Lectures:

• PL1. Israel Goldberg: gCrystal Engineering of Porphyrin Network Materialsh
• PL2. Gastone Gilli: gModern Hydrogen Bonding Theoryh

and six Microsymposia:

– MS11 – Molecular recognition in biomolecular systems (with SIG 1)

(Chair: Carl H. Gorbitz – Co-chair: Stefano Mangani)

– MS13 – Understanding molecular interactions (with SIG 2)

(Chair: Claude Lecomte – Co-chair: Paola Gilli)

• MS26 – Crystal design and functional crystals

(Chair: Juerg Hulliger – Co-chair: Andrzei Katrusiak)

– MS27 – Inclusion compounds and solvates

(Chair: Luigi Nassimbeni – Co-chair: Ingeborg Csoeregh )

– MS28 – Supramolecular compounds and assemblies (with SIG 13)

(Chair: Petra Bombicz – Co-chair: Jean-Marc Planeix)

– MS29 – Advanced methods for computer simulation of molecular crystals

(Chair: Graeme Day – Co-chair: Davide Viterbo) (with SIG 13)

As for the number of participants, I am glad to say that all the events were very well attended and the lecture halls nearly full. Unfortunately, PL1 was canceled because Prof. Goldberg was in the impossibility of attending ECM23. In substitution, Prof. Hans-Beat Bürgi has kindly accepted to deliver a lecture on spin conversion and structural phase transformations.

We take the occasion to thank the Chairman of ECM23, Prof. Luc Van Meervelt for the space granted to MIRSIG subjects as well as the Chairpersons and all the members of SIG #1 (Macromolecular Crystallography), SIG #2 (Charge, Spin and Momentum Densities) and SIG #13 (Molecular Structure and Chemical Properties) that have contributed to the organization of the four joint microsymposia.

3. Future/Programmed Activities.

Provisional report on MIRSIG activity in 2007. During the last months of 2006 and the winter 2007 MIRSIG has contributed to the definition of the scientific programme of ECM24 (Marrakech, 22-27 August 2007) with the organization of one plenary lecture and six microsymposia, out of which two in collaboration with other SIGs:

• PL1. Carl H. Gorbitz : “Hydrophobic dipeptides as building blocks for the construction of nanoporous organic materials”

• MS19 – From molecular interactions to molecular assemblies

(Chair: Gastone Gilli; Co-chair: Luigi Nassimbeni)

• MS18 – Inclusion compounds: Structure and function

(Chair: Janusz Lipkowski – Co-chair: Susan Bourne)

• MS15 – Cocrystals of organic and organometallic compounds

(Chair: Roland Boese – Co-chair: William Jones)

– MS5 – Molecular recognition and drug discovery (with SIG 1)

(Chair: Rod Hubbard – Co-chair: Ylva Lindqvist)

• MS27 – Techniques of small molecule crystallization

(Chair: Ullrich Griesser – Co-chair: Martin Schmidt)

– MS14 – Advanced computational methods in structural chemistry (with SIG 13)

(Chair: Nour Eddine Ghermani – Co-chair: Angelo Gavezzotti)

4. Other matters.

ECM25 (Istanbul, August 2009). The MIRSIG Board is preparing a number of suggestions for microsymposia to be held at ECM25. All MIRSIG members have been invited by e-mail to the MIRSIG Assembly to give their active contribution to the scientific programme of the next ECM.

Perspectives and future activities. Future activities will be discussed during the 2007 MIRSIG Assembly that will be held in Marrakech in occasion of the ECM24 on Saturday 25 August 2007 (16.00-16.30).

Supplementary Materials. None.

The MIRSIG Secretary

Report compiled by: Paola Gilli

Report 2005-2006

During the year 2005, because of the concomitant XX Congress and General Assembly of the IUCr (Florence, 23-31 August 2005), the activity of MIRSIG has been reduced but not suspended. Though the SIG was not officially involved in the definition of the programme, many MIRSIG members have contributed as appointed chairs, co-chairs and invited speakers to the Florence IUCr Congress.

The main activity of MIRSIG in 2005 has been the organization of the IUCr Workshop N.5 on “Small Molecule Crystallization” (Florence, Fortezza da Basso, Donatello Hall, August 23, 2005) co-organized by ECA SIG #7 (Molecular Interaction and Recognition) and SIG #13 (Molecular Structure and Chemical Properties) with the support of the IUCr Commissions of Structural Chemistry and Crystal Growth and Characterization of Materials. The workshop, chaired by Roland Boese and Chick Wilson, was aimed at covering the theory and experimental techniques for the crystallization of molecular inorganic, organic and organometallic compounds. The topics treated included thermodynamic and kinetic factors in nucleation and crystal growth, crystallization techniques (including non-ambient methods), in-situ crystallization of liquids and gases, co-crystallization (mixed crystals, solid solution, host-guest systems), growth of large single crystals, and polymorph screening. The workshop has been organized by Martin Schmidt and Paola Gilli with the following programme:

– Ulrich J. Griesser ( Innsbruck) “The basics of crystallization”

– Roland Boese (Essen) “In situ cryo-crystallization techniques”

– R. Rao Jetti (Innsbruck) “Co-crystallization – The supramolecular synthesis”

– Juan Manuel García-Ruiz (Granada) “Crystallization in gels”

– Eiken Haussühl (Frankfurt) “Crystal growth from aqueous solutions”

– Luigi Nassimbeni (Cape Town) “Characterization and thermodynamics of solvates”

– Colin Pulham & Francesca Fabbiani (Edinburgh)

“Routes to single crystals and powders of molecular compounds at high pressure”

– Elena V. Boldyreva (Novosibirsk)

“Polymorphism of molecular crystals – the role of kinetic factors (some examples)”

– Helmut Klapper (Bonn)

“Nuclation and crystal growth of organic polymorphs from supercooled melts”

– Chick C. Wilson (Glasgow)

“In situ electrocrystallography: the effect of an applied electric current on crystallization”

– Martin Schmidt (Frankfurt) “Crystallization and polymorphism of (almost) insoluble compounds”

We are grateful to Carlo Mealli, Chairman of the Scientific Program Committee, for giving space to an ECA initiative within the IUCr meeting, and we thank heartily the Local Organizing Committee (Paola Paoli and Annalisa Guerri) for invaluable help with the workshop organization.

Provisional report on MIRSIG activity in 2006. During the last months of 2005 and the winter 2006 MIRSIG has contributed to the definition of the scientific programme of ECM23 with the organization of two plenary lectures and six microsymposia, out of which four in collaboration with other SIGs.

At the ECM23 (Leuven, 6-11 August 2006) MIRSIG has promoted:

two Plenary Lectures:

• PL1. Israel Goldberg: “Crystal Engineering of Porphyrin Network Materials”
• PL2. Gastone Gilli: “Modern Hydrogen Bonding Theory”

and six Microsymposia:

– MS11 – Molecular recognition in biomolecular systems (with SIG 1)

(Chair: Carl H. Gorbitz – Co-chair: Stefano Mangani)

– MS13 – Understanding molecular interactions (with SIG 2)

(Chair: Claude Lecomte – Co-chair: Paola Gilli)

• MS26 – Crystal design and functional crystals

(Chair: Juerg Hulliger – Co-chair: Andrzei Katrusiak)

– MS27 – Inclusion compounds and solvates

(Chair: Luigi Nassimbeni – Co-chair: Ingeborg Csoeregh )

– MS28 – Supramolecular compounds and assemblies (with SIG 13)

(Chair: Petra Bombicz – Co-chair: Jean-Marc Planeix)

– MS29 – Advanced methods for computer simulation of molecular crystals (with SIG 13)

(Chair: Graeme Day – Co-chair: Davide Viterbo)

We take the occasion to thank the Chairman of ECM23, Prof. Luc Van Meervelt for the space granted to MIRSIG subjects as well as the Chairpersons and all the members of SIG #1 (Macromolecular Crystallography), SIG #2 (Charge, Spin and Momentum Densities) and SIG #13 (Molecular Structure and Chemical Properties) that have contributed to the organization of the four joint microsymposia.

ECM24 (Marrakech, 22-27 August 2007). The MIRSIG Board is preparing a number of suggestions for microsymposia to be held at ECM24. All MIRSIG members are invited to the MIRSIG Assembly to discuss the present proposals and give an active contribution to the scientific programme of the next ECM.

Perspectives and future activities. Future activities will be discussed during the 2006 MIRSIG Assembly that will be held in Leuven in occasion of the ECM23 on Tuesday 8 August 2006 at lunchtime (12.00-13.30). Information on the room will be available at the meeting’s desk.

The MIRSIG Secretary

Ferrara, 28.7.2006 Paola Gilli ti.ef1732204794inu@i1732204794llig.1732204794aloap1732204794;1732204794

Report 2004-2005

Report on MIRSIG activity in 2004. Most of the activities of MIRSIG during the year 2004 were concerned with the organization of ECM22. The MIRSIG Board has collaborated with the organizers of ECM22 contributing to define the scientific program and to organize two plenary lectures and six microsymposia, out of which three in collaboration with other SIGs.

At the ECM22 (Budapest, 26-31 August 2004) MIRSIG has promoted:

two Keynote Lectures:

• KL1. Jerry L. Atwood: “Self-Reassembly in the Organic Solid State”
• KL2. Gerhard Klebe: “From Crystal Structure to Molecular Recognition Principles: Mining in Crystal Data as a Prerequisite for Drug Design”

and six Microsymposia:

• MS1. Functional supramolecular assemblies

(Chairs: I. Goldberg & M. Czugler)

• MS2. Host-guest systems and clathrates

(Chairs: L.J. Barbour & P. Bombicz)

• MS3. Crystal structure prediction

(Chairs: M.U. Schmidt & L.R. Nassimbeni)

• MS4. Electronic effects in molecular interactions

(Chairs: P. Gilli & T. Borowiak)

with SIG #2 (Charge, Spin and Momentum Densities)

• MS5. Unexpected results from crystal structure determination

(Chairs: R. Boese & C.C. Wilson)

with SIG #13 (Molecular Structure and Chemical Properties)

• MS6. Molecular recognition principles in protein-ligand interactions

(Chairs: G. Klebe & V. Harmat) with SIG #1 (Macromolecular Crystallography)

The decision of increasing the number of joint microsymposia, which has been supported by many MIRSIG members as well as by the ECA Council, has doubled the number of scientific sessions organized by our SIG with respect to previous meetings and has turned out to be a very timely one. We take the occasion to thank the chairpersons and all the members of SIG #1 (Macromolecular Crystallography), SIG #2 (Charge, Spin and Momentum Densities) and SIG #13 (Molecular Structure and Chemical Properties) that have contributed to the success of this initiative, hoping that our collaboration will continue in the future.

We are pleased to say that both the plenary lectures and the microsymposia were attended by a wide audience, which testify the interest of the European crystallographic community for MIR studies.

Provisional report on MIRSIG activity in 2005. During the year 2005, because of the concomitant XX Congress and General Assembly of the IUCr (Florence, 23-31 August 2005), the activity of MIRSIG has been reduced but not suspended. Though the SIG was not officially involved in the definition of the programme, many MIRSIG members have contributed as appointed chairs or co-chairs to the Florence IUCr Congress.

The main activity of MIRSIG during the winter and spring 2005 has been the organization of the IUCr Workshop N.5 on “Small Molecule Crystallization” that will take place in Florence on August 23, 2005, co-organized by ECA SIG #7 (Molecular Interaction and Recognition) and SIG #13 (Molecular Structure and Chemical Properties) with the support of the IUCr Commissions of Structural Chemistry and Crystal Growth and Characterization of Materials. The workshop, chaired by Roland Boese and Chick Wilson, aims at covering the theory and experimental techniques for the crystallization of molecular inorganic, organic and organometallic compounds. The topics treated include thermodynamic and kinetic factors in nucleation and crystal growth, crystallization techniques (including non-ambient methods), in-situ crystallization of liquids and gases, co-crystallization (mixed crystals, solid solution, host-guest systems), growth of large single crystals, and polymorph screening. The workshop has been organized by Martin Schmidt and Paola Gilli and its program consists of the following lectures:

– Ulrich J. Griesser ( Innsbruck) “The basics of crystallization”

– Roland Boese (Essen) “In situ cryo-crystallization techniques”

– R. Rao Jetti (Innsbruck) “Co-crystallization – The supramolecular synthesis”

– Juan Manuel García-Ruiz (Granada) “Crystallization in gels”

– Eiken Haussühl (Frankfurt) “Crystal growth from aqueous solutions”

– Luigi Nassimbeni (Cape Town) “Characterization and thermodynamics of solvates”

– Colin Pulham & Francesca Fabbiani (Edinburgh)

“Routes to single crystals and powders of molecular compounds at high pressure”

– Elena V. Boldyreva (Novosibirsk)

“Polymorphism of molecular crystals – the role of kinetic factors (some examples)”

– Helmut Klapper (Bonn)

“Nuclation and crystal growth of organic polymorphs from supercooled melts”

– Chick C. Wilson (Glasgow)

“In situ electrocrystallography: the effect of an applied electric current on crystallization”

– Martin Schmidt (Frankfurt) “Crystallization and polymorphism of (almost) insoluble compounds”

We are grateful to Carlo Mealli, Chairman of the Scientific Program Committee, for giving space to an ECA initiative within the IUCr meeting, and to the Local Organizing Committee for invaluable help with the workshop organization.

ECM23 (Leuven, 6-11 August 2006). The MIRSIG Board has prepared a number of suggestions for microsymposia to be held at ECM23. All MIRSIG members are invited to the MIRSIG Assembly to be held in Florence to discuss the present proposals and give an active contribution to the scientific program of the next ECM.

Other activities: Relationships with other scientific associations. One of the major aims of MIRSIG is always been that of establishing new relationships and maintaining old ones with scientific associations that pursue MIR studies outside the ECA, following the general policy of diffusion of the structural and crystallographic thought among other scientific disciplines.

XVI Conference on “Horizons in Hydrogen Bond Research”, Roskilde, Denmark, 30 August – 4 September 2005. Participating MIRSIG members: M. Yu. Antipin, P. Gilli, G. Gilli, P. Ugliengo.

IUPAC Workshop “Hydrogen Bonding and Other Molecular Interactions”, San Giuliano Terme, Pisa, Italy, 5-9 September 2005. Participating MIRSIG members: G.R. Desiraju, G. Gilli, P. Gilli, E. Espinosa.

Perspectives and future activities. Future activities will be discussed during the 2005 MIRSIG Assembly that will be held on Friday 26 August 2005 in Florence at the Fortezza da Basso (Donatello Hall, 12.45-13.45) in occasion of the XX IUCr Congress with the following timetable and agenda.

Assembly Agenda

1. Registration of new MIRSIG members

2. Nomination of the Assembly President

3. Introduction by the Chairman and Annual Report

4. MIRSIG activities: proposals for ECM23 (Leuven, 6-11 August 2006) and suggestions

for ECM 24 (Marrakech, 26-31 August 2007)

5. MIRSIG perspectives: general discussion

6. Suggestions and proposals for new schools, workshops and satellite meetings

explicitly dedicated to MIR studies

7. Any other business

8. Close

The MIRSIG Secretary

Ferrara, 1.8.2005 Paola Gilli

Report 2003-2004

Report on MIRSIG activity in 2003. All the activities of MIRSIG during the year 2003 took place in South Africa, in the special occasion of the first ECM organized outside Europe.

The Assembly of MIRSIG members, held on 26 August 2003 in Durban during ECM21, has elected for the next three years the following MIRSIG Board:

Chairman: Roland Boese (University of Essen) ed.ne1732204794sse-i1732204794nu@es1732204794eob.d1732204794nalor1732204794
Co-Chairman: Peet van Rooyen (University of Pretoria) az.ca1732204794.pu@r1732204794vhp1732204794
Secretary: Paola Gilli (University of Ferrara) ti.ef1732204794inu@i1732204794llig.1732204794aloap1732204794

The new Board takes the opportunity to thank the Past-Chairman, Gastone Gilli, and his co-workers, Hermann Gies and Krzysztof Wozniak, for their activiry during the years 2001-2003 hoping they will contribute to the future MIRSIG activities as they did in the past.

At the ECM21 (Durban, 24-29 August 2003) MIRSIG has promoted three Microsymposia:

• M1. Inclusion compounds and intercalates: Structure and applications (Chairs: S. Bourne & S. Candeloro)
• M2. Towards the unification of shared-proton interactions (Chairs: G. Gilli & L.R. Nassimbeni)
• M3. Molecular interactions at extreme conditions (Chairs: E. Boldyreva & G. Hearne)

Moreover, just before ECM21 many MIRSIG members have attended the workshop Indaba IV on “Patterns in Nature” in the Kruger National Park (Skukuza, 17-22 August 2003).

We are glad to say that all the microsymposia were attended by a wide audience, despite of the unusual distance of the African venue.

Provisional report on MIRSIG activity in 2004. During the winter and spring 2004 MIRSIG has contributed to define the scientific program of ECM22 contributing to organize two plenary lectures and six microsymposia, out of which three in collaboration with other SIGs.

The decision of increasing the number of joint microsymposia is strongly motivated by the multidisciplinary nature of MIR studies and follows the indications of the ECA Council as well as the requests of many MIRSIG members. In particular, during the last MIRSIG assemblies there has been general agreement on the opportunity of organizing with SIG #1 (Macromolecular Crystallography) a MIR microsymposium on biological macromolecules. Moreover, we are going on with our collaboration with SIG #2 (Charge, Spin and Momentum Densities) while starting a new one with SIG #13 (Molecular Structure and Chemical Properties).

At the ECM22 (Budapest, 26-31 August 2004) MIRSIG has promoted: two Keynote Lectures:

• KL1. Jerry L. Atwood: “Self-Reassembly in the Organic Solid State”
• KL2. Gerhard Klebe: “From Crystal Structure to Molecular Recognition Principles: Mining in Crystal Data as a Prerequisite for Drug Design”

and six Microsymposia (out of which three in collaboration with other SIGs):

• MS1. Functional supramolecular assemblies (Chairs: I. Goldberg & M. Czugler)
• MS2. Host-guest systems and clathrates (Chairs: L.J. Barbour & P. Bombicz)
• MS3. Crystal structure prediction (Chairs: M.U. Schmidt & L.R. Nassimbeni)
• MS4. Electronic effects in molecular interactions (Chairs: P. Gilli & T. Borowiak) with SIG #2 (Charge, Spin and Momentum Densities)
• MS5. Unexpected results from crystal structure determination (Chairs: R. Boese & C.C. Wilson) with SIG #13 (Molecular Structure and Chemical Properties)
• MS6. Molecular recognition principles in protein-ligand interactions (Chairs: G. Klebe & V. Harmat) with SIG #1 (Macromolecular Crystallography)

Perspectives and future activities. Future activities will be discussed during the 2004 MIRSIG Assembly that will be held in Budapest at the ELTE Convention Centre in occasion of the ECM22 with the following timetable and agenda. Exact date, time and location will be exposed at the ECM22 notice board at the beginning of the meeting.

Assembly Agenda

1. Registration of new MIRSIG members
2. Nomination of the Assembly President
3. Introduction by the Chairman and Annual Report
4. MIRSIG activities: proposals for ECM23 (Leuven, 2006)
5. MIRSIG perspectives: general discussion
6. Suggestions and proposals for new schools, workshops and satellite meetings explicitly dedicated to MIR studies and for the establishing of a MIRSIG Website
7. Any other business
8. Close

SIG 7#  Report 2002-2003

MIRSIG has been originally promoted by a provisional Board of three members (G. Gilli, A. Gavezzotti and G. Filippini) and definitively established by the ECA Council on August 7^th 1999. It has now some 150 members covering the complete spectrum of theoretical, general and applicative fields of molecular interactions.
MIRSIG has held its first Assembly DURING ECM19 in Nancy on August 30^th 2000, where the following MIRSIG Board has been elected for the next three years:

Chairman: Gastone Gilli, Ferrara University, E-mail: ti.ef1732204794inu@m1732204794ihc.i1732204794lligg1732204794
Co-Chairman: Hermann Gies, Ruhr-Universit? Bochum,
E-mail: hermann.gies@ruhr-uni-bochum.de
Secretary: Krzysztof Wozniak, Warsaw University, E-mail: lp.ud1732204794e.wu.1732204794mehc@1732204794kainz1732204794owk1732204794

The second Assembly was held during ECM20 in Krakow on August 30^th 2001.

The third Assembly will be held in Durban, South Africa, during ECM21 after the interruption due to the occurrence of the XIX IUCr Congress, Geneva 2002.

During this Assembly a new MIRSIG Board is to be elected since the previous one is expiring at the end of August 2003 after the normal three-years period.

———————— O ————————

THE 2003 ASSEMBLY WILL BE HELD IN DURBAN DURING AND AT THE SEAT OF THE ECM21.

EXACT DATE, TIME AND LOCATION WILL BE ESTABLISHED IN AGREEMENT WITH ECM21 ORGANIZING COMMITTEE.

DETAILS WILL BE EXPOSED ON THE ECM21 NOTICE BOARD AT THE BEGINNING OF THE MEETING.

Assembly Agenda

1. Registration of new MIRSIG members

2. Nomination of the Assembly President

3. Introduction by the Chairman and Annual Report

4. MIRSIG Board: Chair, Co-Chair and Secretary

Presentation of candidates and elections

5. MIRSIG perspectives: General discussion

6. Suggestions and proposals for new schools, workshops and satellite meetings

explicitly dedicated to MIR studies and for the establishing of a MIRSIG Website

7. Any other business

8. Close

———————— O ————————

PART 1. SHORT REPORT ON THE MIRSIG ACTIVITIES IN THE YEARS 2000-2003

From the very beginning the main aim of MIRSIG has been that of promoting the inclusion of MIR activities in workshops and meetings, with particular regard to ECA annual meetings, and the cooperation with other scientific associations in the field of crystallography and physical and structural chemistry of molecular interactions.

These promotional activities have been moderately successful in many aspects, though too little has certainly been done in two specific topics: (i) the organization of a satellite meeting intended to encompass all different MIR aspects from chemistry to biology through material sciences; and (ii) the establishing of an efficient MIRSIG WEBSITE which could act as a permanent point of contact among MIRSIG members. The leaving chairman, while apologizing for what has not be done, transmits to the new MIRSIG Board all unsolved problems with his best wishes for a successful and fruitful future activity. Anyway, what follows is a short but comprehensive summary of what has been possible to do during the last few years.

Year 2000. At the ECM19 (Nancy) MIRSIG promotes

• a Plenary Lecture:
• PL1. “Intermolecular interactions involving halogen substituents (Csoeregh)”
• and three Microsymposia:
• M1. Advances in hydrogen bond research (Gilli & Steiner)
• M2. Crystal chemistry of supramolecular compounds (Nassimbeni & Weber)
• M3. Structural aspects of supramolecular assemblies (Lipkowski & Czugler)

Microsymposium #1 is organized in collaboration with SIG #2 (Charge, Spin and Momentum Densities).

Are established the first contacts with the international group “Horizons in Hydrogen Bond Research” whose President, the late Prof. Jan Kroon, is a distinguished crystallographer and MIR expert.

 

Year 2001. At the ECM20 (Krakow) MIRSIG promotes

• a Plenary Lecture:
• PL1. “Silica inclusion compounds: Model systems for crystallographic analysis (Gies)”
• and three Microsymposia:
• M1. Intermolecular interactions (Boese & P. Gilli))
• M2. Supramolecular materials (Goldberg & Gdaniec)
• M3. Modeling of complex molecular systems (Nassimbeni & Lipkowska)

The meeting registers, moreover, a number of initiatives that, though not directly sponsored by MIRSIG, can be classified as very close in a scientific sense. They are

• the three Microsymposia:
• M4. Motion and change in crystals (Buergi & Bartczak)
• M5. Prediction of crystal structures (Price & Motherwell)
• M6. Polymorphism and solid-state chemistry (Bernstein & Nespolo)
• together with the Plenary Lecture:
• PL2. “Polymorphs: How different and how similar (Bernstein)”

The collaboration established with the association “Horizons in Hydrogen Bond Research” results in the joint organization of its XIV Conference-Workshop (Torino, September 2001) by the MIRSIG members J. Kroon, G. Gilli and P. Ugliengo with the sponsorship of IUCr and its Structural Chemistry Commission. In this edition, a number of microsymposia of crystallo-graphic interest are introduced.

The year 2001 registers also a high level of collaboration between MIRSIG and the SIG #2 (Charge, Spin and Momentum Densities) because of the increased interest of this SIG for both experimental and theoretical electron densities of inter- and intra-molecular interactions.

Year 2002. MIRSIG activities are interrupted because of the concomitant XIX IUCr Congress and Assembly, Geneva 2002, whose organization is strictly on national criteria and then absolutely precludes any role to ECA and ECA SIGs (This, I suppose, to wish a prosperous future to the European Union).

Year 2003. At the ECM21 (Durban) MIRSIG promotes

• three Microsymposia:
• M1. Inclusion compounds and intercalates: Structure and applications (Bourne & Candeloro)
• M2. Towards the unification of shared-proton interactions (Gilli & Nassimbeni)
• M3. Molecular interactions at extreme conditions (Boldyreva & Hearne)

Other initiatives that, though not directly sponsored by MIRSIG, can be classified as very close in a scientific sense are

• the two Microsymposia:
• M4. Polymorphism (Bernstein & Caira)
• M5. Molecular recognition in molecules and large macromolecular complexes (Yonath & Kenyon).

Many efforts were devoted during 2002 to try to organize a Satellite Meeting on “Fundamentals of Molecular Interaction and Recognition” in connection with the traditional Workshop “Indaba” to be held at the Kruger National Park, South Africa.

Unfortunately, the meeting turned out to be of very difficult realization due to the overlapping with other MIR initiatives, particularly “Horizons” and electron-density meetings, so that the organizers decided to switch to a different theme “Patterns in Nature” for the Indaba Workshop to be held at the Kruger Park just before the ECM21 in Durban.

Since the new title “Patterns in Nature” includes the contributions of intermolecular forces to the organization of our natural world, it is not surprising that the meeting has seen the participation of several MIRSIG members discussing a number of typical MIR themes.

The project of organizing a future Indaba Workshop on “Fundamentals of Molecular Interaction and Recognition” remains open and is transmitted to the new MIRSIG Board to be elected in Durban.

 

PART 2. ELECTIONS OF THE NEW MIRSIG BOARD 2003-2006

For a number of reasons, mostly of scientific and academic nature, I do not intend to propose my candidature for a second time even because I was in charge as provisional chair also before the definitive MIRSIG approval, another fact which suggests the opportunity of changing and looking for new interests and abilities. On the other hand, I have not received any notice from the present co-chair and secretary about their will of contributing further to MIRSIG activities.

Accordingly, I have provided to look for new candidates having the indispensable characteristics of believing in the role that MIRSIG can have in promoting interdisciplinary MIR research in crystallography and of being really willing to actively support this MIRSIG role both in crystallography and in a wider scientific context.

It is a pleasure for me to inform MIRSIG members and, in particular, those who will attend the next Durban Assembly that my search has not been fruitless and that two persons, having certainly the required characteristics, have kindly accepted to present their candidature, that is

• Candidate for Chairmanship: Prof. Dr. Roland Boese, University of Essen, Germany
• Candidate for Secretary: Dr. Paola Gilli, University of Ferrara, Italy

Of course other candidatures, in particular for the position of co-chair, may be presented during the Assembly to which all MIRSIG members (or future members) are warmly requested to attend.

The MIRSIG Chairman

Ferrara, 8.13.2003 Gastone Gilli

SIG 7# Report 2001-2002
2 August  2002
from Gastone Gilli

MIRSIG has been established by the ECA Council on August 7th 1999. It has now some 150 members covering the complete spectrum of theoretical, general and applicative fields of molecular interactions.
MIRSIG has held its first Assembly in Nancy on August 30th 2000 where the following MIRSIG Board has been elected for the next three years:

Chairman: Gastone Gilli
Department of Chemistry and Centre for Structural Diffractometry
Ferrara University
Via Borsari 46
I-44100 Ferrara (Italy)
E-mail: ti.ef1732204794inu@m1732204794ihc.i1732204794lligg1732204794
Co-Chairman: Hermann Gies
Institut f?r Mineralogie, Ruhr-Universit? Bochum
Postfach 102148
D-44780 Bochum (Germany)
E-mail: ed.mu1732204794hcob-1732204794inu-r1732204794hur@s1732204794eig.n1732204794namre1732204794h1732204794
Secretary: Krzysztof Wozniak
Faculty of Chemistry, Warsaw University
ul. Pasteura 1
02-093 Warszawa (Poland)
E-mail: lp.ud1732204794e.wu.1732204794mehc@1732204794kainz1732204794owk1732204794

The second MIRSIG Assembly was held during the ECM20 in Krakow on August 30th 2001.
Because of the occurrence of the XIX IUCr Congress, Geneva 2002, the next Assembly will be held in Durban during ECM21, August 2003.
From the very beginning the main aim of MIRSIG has been that of promoting the inclusion of MIRSIG activities in workshops and meetings, with particular regard to ECA annual meetings, and the cooperation with other scientific associations in the field of crystallography and physical and structural chemistry of molecular interactions.

PART 1 – REPORT ON CONCLUDED ACTIVITIES (2001-2002)
During the year 2001 the MIRSIG Board has promoted the following activities:

1) ECM20, Krakow, 25-31 August 2001.
Following our suggestions, or by direct initiative of the Programme and Organizing Committees (see Annual Report 2001) several MIRSIG microsymposia and main lectures were promoted, and in particular:
S7.M1: Intermolecular Interactions (Chairs: R. Boese, P. Gilli)
S7.M2: Supramolecular Materials (Chairs: I. Goldberg, M. Gdaniec)
S7.M3: Computer Simulation of Complex Systems (Chairs: L.R. Nassimbeni, Z. Lipkowska)
(jointly with SIG # 9, Crystallographic Computing)
S7.M4: Motion and Change in Crystals (Chairs: H.-B. Buergi, T. Bartczak).
O.M4: Prediction of Crystal Structure (Chairs: S.L. Price, W.D.S. Mothwerwell)
S5.M1: Polymorphism and Solid State Chemistry (Chairs: J. Bernstein, M. Nespolo)
(SIG # 5, Mineralogical Crystallography, jointly with SIG # 7)
PL.O2: Polymorphs: How different and how similar? (J. Bernstein)
PL.O9: Silica Inclusion Compounds: Model Systems for Crystallographic Analyses (H. Gies)
The MIRSIG Board thanks the Organizing and Programme Committees for active collaboration and congratulates them on the outstanding scientific level and perfect organization of the meeting.

2) XIV Conference-Workshop “Horizons in Hydrogen Bond Research”, Torino, 3-7 September 2001.
Horizons in Hydrogen Bond Research (HHBR) is an international scientific society organizing its own meeting nearly every two years. Several MIRSIG members (J. Kroon, G. Gilli, P. Ugliengo, D. Viterbo, P. Gilli, V. Ferretti) have contributed to the 2001 Torino meeting as members of either the Programme or Organizing Committees in strict collaboration with the Advisory Board of this society, collaboration prompted and strongly supported by the late Jan Kroon, HHBR President, who unfortunately died during the meeting organization. On our request the Conference was sponsored by both IUCr (Structural Chemistry Commission) and ECA (MIRSIG), and can be considered a rather good example of what can be obtained in the field of the intercooperation between crystallography and physical chemistry, as shown by the number of MIRSIG members who delivered main lectures (J.D. Wuest, A. Gavezzotti, J. Bernstein, F.K. Larsen, L. Sobczyk, K. Hermansson, C. Lecomte, I. Olovsson).
The MIRSIG Chairman thanks the friends from Torino (D. Viterbo and P. Ugliengo) for the perfect organization and the success of the meeting and express his greatest regret for the premature death of Jan Kroon, a good friend of all of us and a man who gave an important contribution to both crystallography and molecular interaction studies.

3) Following the general policy of diffusion of the structural and crystallographic thought among other scientific disciplines, the MIRSIG Chairman has organized a microsymposium on “Structure and Bonding” in the frame of the annual meeting of the Italian Physical Chemistry Society (Ferrara, June 2002) to which some important MIR experts (C. Lecomte, C. Gatti, A. Gavezzotti, P. Ugliengo, M. Catti) where invited as speakers.
Most probably, many other initiatives of this sort were promoted in Europe during the last year, and the Chairman is regretfully unable to quote them not having had any notice from the organizers. It seems clear that the diffusion of scientific information (particularly as far as scientific meetings are concerned) will be a crucial aspect for MIRSIG survival, that deserves to be discussed in detail during the next MIRSIG Assembly.

PART 2 – ONGOING AND FUTURE ACTIVITIES (2002-2003)

A) ECM21, Durban, August 24-29, 2003.
Because of the extra-European location of the venue, a reduced participation from Europe and increased attendance from South Africa (and, maybe, East-Asia) is to be predicted, and this seems to imply a greater involvement of the local Committees in the choice of both lecturers and microsymposia. On the other hand, the MIRSIG Assembly held in Krakow has produced a list of suggested microsymposia without indicating a corresponding list of main lecturers, most probably because of the many uncertainties on the real possibilities of attendance of the candidates.
Taking into consideration the last MIRSIG Assembly requests and after having discussed the problem with the ECA President Claude Lecomte and other ECA delegates, I came to the conclusion to send to the ECM21 Programme Committee the following list of microsymposia including a highly tentative list of possible chairpersons but not the main-lecturer proposals:

(1) Crystal Engineering and Crystal Structure Prediction (G. Orpen or S.L. Price)
(2) Inclusion Compounds and Intercalates: Structure and Application (S. Bourne or M. Caira)
(3) Molecular Interactions at Extreme Conditions (E. Boldireva)
(jointly with SIG 11: Extreme Conditions)
(4) Towards the Unification of Shared-Proton Interactions (P. Gilli or G. Gilli)
(5) From Structure to Material Properties
(jointly with SIG 12: Material Science)
(6) Molecular Recognition in Molecules and Macromolecules (S. Larsen)
(jointly with SIG 1: Macromolecular Crystallography)

asking the local organizers to tell me which ones can better fit the South-African requirements. As for plenary lecturers, in view of the fact that ECM21 presents some singularities, my personal suggestion is to leave the local organizers free to indicate those speakers that can better contribute to the development of crystallography in South Africa, sure that they will provide to include in the list a congruous number of scientists whose relevant contribution to MIR studies is well known and widely recognized.
Since I will not be able to attend the IUCr Congress in Geneva and the ECA meetings scheduled there, this report, including the present suggestions, will be kindly presented to the ECM21 Programme Committee Meeting by the ECA Secretary and MIRSIG member Giuseppe Filippini, who will also provide to present the MIRSIG Annual Report to the ECA Council Meeting.
I?l be glad to receive from you any personal opinion and suggestion on the matter, particularly in the case you are planning to come to Durban and then can play an active role in the meeting development.

B) Planned ECM21 Satellite Meeting: Small Molecules Indaba “Fundamentals of Molecular Interaction and Recognition”.
This Satellite has been proposed last year by Jan Boeyens for the week immediately before (or after) the Durban Meeting at the traditional venue of all previous Indaba?, the Kruger National Park. The subject chosen is certainly fascinating and fundamental for MIR studies and, to be fully developed, requires the attendance of different kinds of scientists from the fields of structural crystallography, experimental and theoretical electron densities, and quantum chemistry. However, Claude Lecomte tells me it will be very difficult to find the lecturers needed during 2003, an year overcrowded by similar or related meetings:
– June 2003, Denmark, European Charge Density Meeting III
– 14-19 August 2003, Australia, Sagamore Meeting organized by the Charge, Spin and Momentum Density IUCr Commission
– 7-? September 2003, Belgium?, European Density Functional Theory Meeting
– 15-21 September 2003, Berlin, Horizons in Hydrogen-Bond Research
Given the general situation, it seems to me too much to ask anyone to spend a week more in South Africa immediately after having spent another one in Australia. On the other hand, the subject of the Indaba is too important to risk to spoil it for lack of main lecturers. Accordingly, I suggest to delay the Indaba “Fundamentals of Molecular Interaction and Recognition” to 2004, and in this sense I will write to Jan Boeyens and ECM21 organizers.

C) ECA (MIRSIG) sponsorship of other MIR conferences.
The next Conference-Workshop “Horizons in Hydrogen-Bond Research” will be held in Berlin, September 2003 and organized by Hans-Heinrich Limbach, a well known expert of NMR spectroscopy in the field of MIR. It is my intention to write to him suggesting that the meeting could be sponsored also by IUCr (Structural Chemistry Commission) and ECA (MIRSIG), as already done for the 2001 edition in Torino.
I am asking all the MIRSIG members and supporters to try to do the same, that is to offer ECA (MIRSIG) sponsorship for MIR meetings they are organizing and to inform me of what has been done in the field, in such a way I can quote the news in the next MIRSIG report.

I think it? all. My best regards to everyone, hoping to meet many of you at the next MIRSIG Assembly in Durban.

Ferrara, August 2nd, 2002
The MIRSIG Chairman
Gastone Gilli

SIG 7#  Report 2000-2001
July  2001
from Gastone Gilli

MIRSIG has been established by the ECA Council on August 7th 1999.It has now some 135 members covering the complete spectrum of theoretical, general and applicative fields of molecular interactions. MIRSIG has held its first Assembly in Nancy on August 30th 2000 where the following MIRSIG Board has been elected for the next three years:

Chairman:       Gastone Gilli
Department of Chemistry and Centre for Structural Diffractometry
Ferrara University
Via Borsari 46
I-44100 Ferrara (Italy)
E-mail: ti.ef1732204794inu@m1732204794ihc.i1732204794lligg1732204794
Co-Chairman:   Hermann Gies
Institut fuer Mineralogie, Ruhr-Universitaet Bochum
Postfach 102148
D-44780 Bochum (Germany)
E-mail: ed.mu1732204794hcob-1732204794inu-r1732204794hur@s1732204794eig.n1732204794namre1732204794h1732204794
Secretary:      Krzysztof Wozniak
Faculty of Chemistry, Warsaw University
ul. Pasteura 1
02-093 Warszawa (Poland)
E-mail: lp.ud1732204794e.wu.1732204794mehc@1732204794kainz1732204794owk1732204794

The Assembly, after having agreed on the fact that “MIR is a widely interdisciplinary field which appears to be extremely promising from a scientific point of view and hence deserves to be pursued”, gave mandate to the new MIRSIG Chairman and Board to promote the following undertakings:
A. The Assembly suggests that in the next three years the new Board will try to establish a kind of database of MIR activities, including names and scientific interests of all people involved, and to build up a proper website containing these data and aimed to increase the scientific collaboration among MIRSIG members.
B. The Assembly commissions the future MIRSIG Board to undertake any possible action to promote the inclusion of MIRSIG activities in workshops and meetings, with particular regard to ECA annual meetings, and cooperation with other scientific associations in the field of crystallography and physical and structural chemistry of molecular interactions.
C. The Assembly gives mandate to the Chairman to suggest to ECM20 organizers the following list of microsymposia and main lecturers:
Microsymposium 1:  Supramolecular Materials; Chair: I. Goldberg (Tel-Aviv)
Microsymposium 2:  Molecular Interactions; Chair: P. Gilli (Ferrara)
Microsymposium 3:  Computer Simulation of Complex Systems; Chair: J. Kroon (Utrecht)
Main lecturer 1: Thomas Steiner (Freie, Berlin, Germany) on: ‘Weak Hydrogen Bonds’
Main lecturer 2: Hermann Gies (Bochum, Germany) on: ‘Silica Inclusion Compounds’

THE PRESENT REPORT IS ESSENTIALLY AN ACCOUNT OF WHAT HAS BEEN DONE TO FULFIL THESE AIMS AND OF THE RESULTS SO FAR OBTAINED.

Point A.
No significant progress can be claimed in this field in spite of the great importance the  MIRSIG website may have for the SIG future. Unfortunately, there have been other things to do and nobody in the Board seems particularly skilled in website affairs. Conclusive results could be obtained only by identifying a MIRSIG member who is expert in websites and willing to cooperate with the chairman for the realization of the project (the subject is included in the Assembly Agenda).
Point B.
Cooperation with other scientific associations has been mainly pursued in two respects:
a) The establishing of strict scientific relationships with ECA SIG # 2 (Charge, Spin and Momentum Density) has been one of the most successful achievements of the last two years. Many crystallographers are members of both SIGs and it seems ascertained that the study of molecular interactions is becoming, and will probably remain for several other years, one of the fields where electron distributions can give some of their most exciting achievements. For this reason, there has been an increasing involvement of MIR scientists in the activities of electron density associations, a positive fact largely due to the strict collaboration of the ECA President, Claude Lecomte, with the MIRSIG chairman.
b) Cooperation with the association “Horizons in H-Bond Research” for the organization of its XIV Conference-Workshop, Torino (Italy) September 3-7, 2001 was prompted by Jan Kroon, one of the few crystallographers elected HHBR President. The initiative has met general consensus. The meeting has been sponsored, for the first time, by IUCr and its Structural Chemistry Commission and, of course, by MIRSIG. A number of microsymposia of crystallographic interest have been introduced: H-Bond in Material Sciences, H-Bond in Crystals, and Electron and Momentum Densities in H-Bonded Crystals; accordingly, several crystallographers have been invited as plenary lecturers. Unfortunately, Jan died prematurely during the organization of the meeting that so eagerly he was taking care of. The meeting and the abstracts book have been dedicated to his memory.
Point C.
The organization of the Krakow Meeting (ECM20, 2001) has turned out to be a surprisingly tough task. The reason for that has to be sought in an initial misunderstanding between ECA Council and local organizers who, reportedly, had not been previously informed of the role that SIGs should play, according to ECA by-laws, in the choice of microsymposia and lecturers. Fortunately and thanks to the extremely cooperative attitude displayed by the ECA President, Claude Lecomte, and by the Secretary of the local Committee, Wieslaw Lasocha, most of the questions have been settled with general satisfaction. I am therefore glad to say that MIRSIG is widely and sufficiently represented in the Krakow meeting schedule, and in particular: Main Lectures. We were reasonably planning to have one main lecturer out of the two required (H. Gies and Th. Steiner) and one (Gies: Silica Inclusion Compounds) has been actually selected. Moreover, the name of Joel Bernstein (Israel) was not originally proposed by MIRSIG but it could have been as
well because his lecture (Polymorphs: How different and how similar?) perfectly meets MIRSIG themes.

Microsymposia. The three MSs proposed have been accepted, that is
Intermolecular Interactions (Chair: R. Boese)
Supramolecular Materials (Chair: I. Goldberg)
Modeling of Complex Molecular Systems (Chair: L.R. Nassimbeni)
(jointly with SIG # 9, Crystallographic Computing)
One more has been added under the SIG # 7 (MIRSIG) heading by the programme committee:
Motion and Change in Crystals (Chair: H.-B. Buergi).
Two other MSs can be considered to be of argument very close to MIRSIG interests:
Prediction of Crystal Structures (Chair: S.L. Price)
Polymorphism and Solid State Chemistry (Chair: J. Bernstein)
out of which the second is registered as “SIG # 5 jointly with SIG # 7”.

Gastone Gilli