An Environment for Searching and Mining Multiple Structural Databases
Peter S. White, Y. Le Page, J. R. Rodgers · Acta Crystallographica Section A Foundations of Crystallography · 2000
The ICSD, published by Fachinformationszentrum Karlsruhe, now contains more than 50,000 structures, including about 10,000 mineral structures.A new retrieval program written by NIST under Windows should be ready at the time of this meeting.My first work for ICSD after my retirement in 1996 was updating the mineral names.About 4,000 were missing, even if the structures themselves were in ICSD.Then about 700 structures with misprints in their publications could be corrected, the most often errors being missing signs, missing leading zeros, interchanged digits, and wrongly doubled digits (for instance: .133instead of .113),an error very difficultly to be detected in proofreading.Further errors were wrong origins of unit cells (most often in P2 1 2 1 2 1 ), wrong space groups, transformed co-ordinates with non-transformed unit cells, and missing angles ß for monoclinic cells.Another problem are the correct constraints for anisotropic displacement factors, especially in trigonal and hexagonal space groups.If possible, cross references to the Powder Diffraction File PDF for new and revised entries are given.During the last two years I added about 5,000 overlooked or forgotten structures published in 1960-1990 (entries 40,000 to 45,000).To my experience about 10 % of the structures were missing.The best way for finding forgotten structures would be by assistance of the authors themselves.Authors, please, check your publication lists against ICSD and send me reprints of the missing papers!!!If your list contains more than 50 inorganic structures, I am willing to do this for you: just send me your publication list.Another reason for missing structures is their nonpublication.Nearly half of all structures presented at meetings like this will never be published in full.If the poster itself can be cited, you may send me the full data set for inclusion in ICSD (there with the remark: "Atomic parameters from author").The coming Windows program will provide a new field "Structure type".Part of my further work will be the filling of this field.Another new field will be "Mineral group".In the recent version of ICSD the second mineral name mostly stands for the mineral group (group as in PDF).s8b.m4.p2An Environment for Searching and Mining Multiple Structural Databases.