Cambridge Structural Database structures

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structures (mainly X-ray structures, with some structures from neutron diffraction), data which are mostly unpublished.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. ...

Another recent database, still in evolution, is the Linus Pauling File (covering both metals and other inorganics) and, like the Cambridge Crystallographic Database, it has a "smart software part which allows derivative information, such as the statistical distribution of structures between symmetry types, to be obtained. Such uses are described in an article about the file (Villars et al. 1998). The Linus Pauling File incorporates other data besides crystal structures, such as melting temperature, and this feature allows numerous correlations to be displayed. 

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... 

Fig. 3. The hydrogen-bonded chain structure of (2-morpholinoethyDdiphenylsilanol with the hydrogen atoms omitted for clarity. Drawn using coordinates taken from the Cambridge Crystallographic Database. 

---