Crystallography Open Database

Information card for entry 1513002

Preview

Coordinates	1513002.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	copper imidazole based phoshomolybdate
Formula	C18 H28 Cu Mo5 N12 O28 P2
Calculated formula	C18 H28 Cu Mo5 N12 O28 P2
SMILES	P12(=O)[O]3[Mo]45(=O)(=O)O[Mo]63(O[Mo]37([O]2[Mo]2(O[Mo]([O]4P(=O)(O2)[O]67)(O5)(=O)(=O)O1)(=O)(=O)O3)(=O)=O)(=O)=O.[Cu]([n]1c[nH]cc1)([n]1c[nH]cc1)([n]1c[nH]cc1)[OH2].[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.O.O.O.O
Title of publication	Crystallization of phosphomolybdate clusters mediated by copper azole complexes: Influence of pH and temperature
Authors of publication	Jency Thomas; Dinesh Kumar; Arunachalam Ramanan
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	126 - 135
a	8.6046 ± 0.0012 Å
b	27.135 ± 0.004 Å
c	18.405 ± 0.003 Å
α	90°
β	90.415 ± 0.003°
γ	90°
Cell volume	4297.2 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0887
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.151
Goodness-of-fit parameter for all reflections included in the refinement	1.396
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513002.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513002.cif
91326	2013-12-12	cif/ Adding structures of 1513002 via cif-deposit CGI script.	1513002.cif