Databases Cambridge Structural Database

Typical numeric databases are Beilstein, Speclnfo, DETHERM, and the Cambridge Structural Database. 

The two major databases containing information obtained from X-ray structure analysis of small molecules are the Cambridge Structural Database (CSD) [25] and the Inorganic Crystal Structure Database (ICSD) [26] both are available as in-house versions. CSD provides access to organic and organometallic structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished. The ICSD contains inorganic structures. 

The Cambridge Structural Database (CSD) contains crystal structure information... 

The Cambridge Structural Database (C5D) and the Inorganic Crystal Structure Database (ICSD) contain information obtained from X-ray structure analysis. 

We can contrast these methods using the data shown in Figure 9.30, which were obtained by searching the Cambridge Structural Database for the ribose phosphate fragment also shown... 

Fig. 9.30 Ribose phosphate fragment used to extract data from Cambridge Structural Database and eight sets 0 torsion angle values for tj and r. ...

Definitive proof of the structure of porphine in the solid state awaits a variable-temperature crystallographic (X-ray or neutron diffraction) study the analysis of the anisotropic displacement factors (ADP) should disclose any rotational motion or its absence as well as determine the positions of the inner hydrogens. A search in the September 1998 version of the Cambridge Structural Database [CSD (91MI187)] showed that the only structures of porphine (codename PORPIN) were obtained in 1965 and 1972. 

In the Cambridge Structural Database [39] only two macrocyclic molecules with transition metals, in which the metal ions are joined only by imidazolyl units, have been reported. One structure is trimetallic and contains plati-num(II) [40a] and the second one is tetrametallic with copper(II) ions [40b]. 

Some similar bimetallic acylamino complexes are also known with transition metal ions, e.g., with vanadium(II) [67], palladium(II) [68], and especially platinum(II) [69]. In the Cambridge Structural Database [39] only one trimetallic structure is found in which three iron(II) ions are bridged by a total number of six acylamino ligands [70]. 

Cambridge Structural Database System (2000), v5.21. Cambridge Crystallographic Data Centre, Cambridge... 

Two new computer-based resources were launched in the 1970s. One was the Cambridge Structural Database (CSD) [55], and the other was the Protein... 

Allen FH. The Cambridge Structural Database a quarter of a million crystal structures and rising. Acta Cryst B 2002 B58 380-8. 

HIV Protease. Docking of the 3D structures of the Cambridge Structural Database into the HIV protease binding site, by shape and to some extent by chemical complementarity, was performed with an early version of the... 

XB is a particularly directional interaction, more directional than HB. The angle between the covalent and non-covalent bonds around the halogen in D- X-Y is approximately 180° [48]. As discussed above, the origin of this directionality is in the anisotropic distribution of electron density around the halogen atom. Figure 5 shows the Cambridge Structure Database (CSD, ver-... 

Cambridge Structural Database (CSD). Cambridge Crystallographic Data Centre, University Chemical Laboratory, Cambridge, UK. Electronic database of crystal structures of organic and metallorganic compounds. www.ccdc.cam.ac.uk. 

G. P. Shields, P.R. Raithby, F. H. Allen, W. D. S. Motherwell, The assignment and validation of metal oxidation states in the Cambridge Structural Database. Acta Crystallogr. B46 (2000) 244. 

Typical Ni—L bond lengths have been extracted from the Cambridge Structure Database (CSD) and listed in tabular form.321 Also, Ni11—L bond lengths from the CSD have been analyzed by the BDBO technique, which is related to the bond valence model (BVM) where the total bond order is equal to the oxidation state of any atom.322 Selected mean Ni—L distances from the CSD source are collected in Table 2. 

The Cambridge Structural Database contains many compounds treated in this chapter and only selected examples are mentioned here. 

Fabian and Kalman [5] retrieved 50 structures from the Cambridge Structural Database, including the polymorphs of 22 compounds, in order to evaluate the frequency of isostructurality among polymorphs. It was found that one-, two-, or three-dimensional isostructurality was exhibited by approximately one-half of the compounds studied. Three-dimensional isostructurality was connected to the gradual ordering of crystal structures, while one- and two-dimensional isostructurality could be related to specific packing interactions. Interestingly, conformational polymorphs were not found to exhibit isostructurality. 

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