Cambridge Crystallographic Data Center

Personal communication, Cambridge Crystallographic Data Center, CCDC No. 138649... 

Cambridge Crystallographic Data Center CCDC, 12 Union Road, Cambridge, CB2 lEZ UK. 

Fig. 33. Molecular structure of 47. This figure was generated using data downloaded from The Cambridge Crystallographic Data Center (CCDC) and corresponds to a structure originally reported in Ref. (226).

The structure of thiourea catalyst 12 was deposited in the Cambridge Crystallographic Data Center (CCDC 206506) and can be retrieved free of charge from there. Key data ... 

This chapter will focus on our procedures that have evolved over a period of about 20 years. Excellent reviews of the state-of-the-art in organic structure prediction are available from two blind test investigations hosted in 1999 and 2001 by the Cambridge Crystallographic Data Center and a recent dissertation [12]. 

Figure 2.2 is courtesy of Dr. Myles Brostrom, 3U Corporate Research Analytical Laboratory. Mercury 1.4.1 software was used to create images from structural CIF files. (The Cambridge Crystallographic Data Center, 12 Union Road, Cambridge, CB2 1EZ, UK, +44 1223336408. Copyright CCDC 2001-2005 http // www.ccdc.com.ac.uk/mercury.)... 

Hummelink-Peters, O. Kennard, W. D. S. Motherwell, J. R. Rodgers, and D. G. Watson, Acta Crystallogr., B35, 2331 (1979). The Cambridge Crystallographic Data Center Computer-Based Search, Retrieval, Analysis and Display of Information. 

Parameters have been obtained from supplementary data via the Cambridge Crystallographic Data Center when not listed in published work. Parameters quoted are for molecules on general positions of 12 molecules in the unit cell, 8 are on general and 4 on special positions. 

Allen FH, Bellard S, Brice MD, Cartwright BA, Doubleday A, Higgs H, Hummelink TWA, Hummelink-Peters BGMC, Kennard O, Motherwell WDS, Rodgers JR, Watson DG (1979) The Cambridge Crystallographic Data Center Computer-based search, retrieval analysis and display of information. Acta Cryst B 35 2331-2339... 

Crystallographic data (excluding structure factors) for the structures reported in this paper have been deposited with the Cambridge Crystallographic Data Center. Copies of the data cab be obtained free of charge on application to CCDC, 12 Union Road, Cambridge CB2 1EZ, UK. 

The structural information of the rare-earth /1-diketonates is of crucial importance in the evaluation of their luminescence properties. More than two hundred crystal structures of RE + S-diketonates determined by single crystal X-ray diffraction (XRD) have been reported in the literature and deposited in the database of the Cambridge Crystallographic Data Center. In addition, theoretical methods have been used to predict the structures of diketonate compounds. Among them, the SMLC/AMl method " has been successfully used in the determination of coordination geometries from calculations on the isolated single RE diketonate complex. ... 

The Cambridge Crystallographic Data Center http //www.ccdc.cam.ac.uk. 

The Cambridge Crystallographic Data Center (http //www.ccdc.cam.ac.uknow provides a computerized database of more than 200,000 small molecular structures. In addition to this extensive structural database, the Cambridge group has developed a suite of programs for systematic structure search and retrieval. The most unique aspect of these programs is that database search queries can specify desired structures in three dimensions. 

The CSD is available from the Cambridge Crystallographic Data Center, 12 Union Road, Cambridge, CB2 lEZ, UK (http //www.ccdc. cam.uk)... 

The Cambridge Crystallographic Data Center also makes use of a set of covalent radii to determine which atoms in a crystal are bonded to each other. Thus two atoms A and B are judged to be connected by a covalent bond if their separation falls within a tolerance of 0.4 A of the sum r (A) + r (B). The covalent radii are given in the fourth column of the table. 

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