2012

February

February 2012: a new edition of the COD database for search-match and structure retrieval with PANalyticals HighScore and HighScore Plus software is available now!

2011

September

Corrected COD database for search-match and structure retrieval with PANalyticals HighScore and HighScore Plus software is available now!

July

Powder patterns for the Rigaku software are updated.

January

Powder patterns computed from COD are available for Rigaku software.

2007

December

Further developments of the COD (and PCOD) will take place in Lithuania, supervised by Dr. Saulius Gražulis, Institute of Biotechnology, Graiciuno 8, LT-02241 Vilnius, Lietuva (Lithuania), and a student, Justas Butkus, from the Vilnius Gediminas Technical University. New Web address : http://cod.ibt.lt/

September

at its recent meeting the IUCr Executive Committee decided that the CIFs associated with structural papers published in IUCr journals should be made freely available to the databases, including COD. Thus COD has permission to download these files from the IUCr site on a routine basis.

February

Creation of the P2D2 -- Predicted Powder Diffraction Database

61015 entries - search-match possible with the EVA Bruker software

Massive PCOD update

58500 entries added, see details 61132 total in PCOD

2006

December 2006

COD update : ~48000 entries (~10000 from AMCSD)

June 2006

COD update : ~43000 entries

May 2006

COD update : ~40000 entries

April 2006

COD update : ~37000 entries (~9000 from AMCSD)

March 2006

COD update : ~34000 entries

February 2006

PCOD update with >1000 predicted titanosilicates : ~2600 entries (total)

January 2006

COD update : ~31000 entries

2005

December 2005

COD update : ~28000 entries

November 2005

COD update : ~24000 entries

October 2005

COD update : ~20000 entries

~30 Volunteers declared wanting to help

New COD Advisory Board Members

Call to volunteers

September 2005

COD update : ~18000 entries (~8000 from AMCSD)

August 2005

poster presented at the IUCr XX, Florence

June 2005

more than 1000 signatures to the petition.

May 2005

Petition for Open Data in Crystallography

2004

Asked for permission to ACS to copy systematically their CIF files.

Still no permission to copy the CIF files availaible for free at the Acta Cryst. journals Web pages.

May

May 2004, EMC2, El Jadida, Morocco, conference (in French) on databases ( powerpoint file ) - were assisting : Bill Duax as IUCr President, Claude Lecomte as former ECA President. Both agreed that the PDB should be considered as a model, with open access on the Web (pictures).

January

January 2004 : added ~200 new entries in the PCOD (B2O3, AlF3, BxSiyOz, BxReyOz and SixReyOz), predicted - or enumerated - by GRINSP with R(DLS) < 0.01

January 2004 : added ~ 400 new entries from AMCSD (5448 entries from AMCSD, total entries : 12965)

2003

December

December 2003 : a subset of the COD is created : PCOD (Predicted Crystallography Open Database). This is an attempt to gather all these theoretical crystal structures which will very probably soon exceed in number the really observed ones.

November

November 2003 : added ~300 new CIFs from AMCSD

September

September 2003 : the COD query for accessing or having a link towards the IUCR CIFs failed ( read the query and the answer ).

August

Conference on Open Access to the Data and Results of the Sciences and Humanities 20 - 22 Oct 2003, Berlin

August 2003 : a tutorial is written describing how to install the COD on your own computer (PC) and running it in standalone conditions.

July

July 2003 : Crystal Impact, sponsor at the beginning (through Michael Berndt, offering the www.crystallography.net domain name) disengaged from the COD. The domain name is transferred under the control of the COD.

May

Sad news about one of the main COD initiators, Michael Berndt.

By email from Dr. Klaus Brandenburg and Dr. Holger Putz :

Michael Berndt died on June 30th, 2003 after a long, serious illness at the age of 39.

Michael studied chemistry and received his PhD in 1995 in the group of Prof. Bergerhoff at the university of Bonn, Germany. Even during his studies he was active in writing chemistry software. For the retrieval software of the Inorganic Crystal Structure Database (ICSD), he won the German-Austrian Academic Software Award in 1993. In 1997, he founded the company Crystal Impact together with Dr. Klaus Brandenburg. Michael was substantially involved in the development of the Browser software for the Inorganic Materials Database "Pauling File". Based on his long-term experience in this area, he started with a new, universally applicable system for the simultaneous access to diverse crystallographic databases.

With Michael we lose an always competent, reliable and helpful colleague.

May 2003 : 200 REF files added, mainly taken from the SDPD database of references - Much more to come. The REF files can be completed with atomic coordinates and transformed into CIFs by the REF2CIF software.

May 2003 : CIFs do not have to be located at the COD server side. If there is a CIF available somewhere in the Internet, the COD can provide a link to it. Thus, we have created an option for datasets, called REF files, that operate like a pointer. They contain minimal information, allowing a search for cell parameters, volume, chemical formula, reference including text in publication title, authors, journal, year. Therefore, one can now deposit either CIF (preferably) or REF files to the COD. A REF file is quite simple to make by a text editor. It contains 4 lines :

1- reference as complete as possible (or/and comments if any)

2- chemical formula with spaces (ex : C2 H6 O)

3- the 6 cell parameters in angstroms and dregrees : a b c alpha beta gamma separated by one space

4- space group in Hermann Mauguin notation, no space

A REF file can contain a series of 4 lines (references + minimal crystal data) separated by an empty line.

Example for 2 entries in the same REF file :

A.J. Mora, A.N. Fitch, The low-temperature crystal structure of RS-camphor, J. Solid State Chem 134 (1997) 211-214
C10 H16 O 
6.8341 11.6584 11.5000 90. 90. 90. 
Cmcm

C. Feldmann, M. Jansen, To the knowledge of cis-sodium hyponitrite, Z. Anorg. Allg. Chem. 623 (1997) 1803-1809 
Na2 N2 O2 
5.107 9.211 6.159 90. 97.91 90. 
P21/c

The REF files will be built very easily from your own list of publication references with addition of the chemical formula, the cell parameters and the space group.

April

April 2003 : The IUCr is contacted for permission of downloading the IUCr journals freely available CIFs. Decision will be taken by the Executive Committee in August 2003. As a test, the Acta Cryst. C 1991 and 1992 references + minimal crystal data pointing at the IUCr existing CIFs are included in COD. The search result redirects to the IUCr journals web site.

April 2003 : Donation of > 1200 CIFs from IPMC. Thanks !

March

March 2003 : A new Web page showing the logos with links to the main Donators is set up.

March 2003 : Donation of > 850 CIFs from the CRISMAT (Caen, France). Thanks !

March 2003 : First minimal search page coded in PHP.

March 2003 : Donation of 450 CIFs from the Laboratoire des Fluorures (Le Mans, France). Thanks !

March 2003 : Donation of 3725 CIFs from the American Mineralogist database (Bob Downs). Thanks a lot !

March 2003 : The CIF2COD program (FORTRAN) is built up on the basis of CIF2SX from Louis Farrugia. Thanks ! CIF2COD read several CIFs (from n.cif to n+m.cif), performs several quality tests, and produces a .txt file containing m+1 lines with the MySQL database (cod) unique table (data) fields (entry, file, pdf, a, b, c, alpha, beta, gamma, vol, nel, sg, formula, text).

March 6, 2003 : The CryOD Mailing List is open to the COD Advisory board members.

March 5, 2003 : COD birth (announced at various mailing lists, Newsgroups, and IUCr What's New Web page), starting after a discussion at the SDPD Mailing List (February 12-14, 2003) and the writing of the crystallography database quiz (removed now) - see various early emails.