Crystallography Open Database

Information card for entry 1513005

Preview

Coordinates	1513005.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H31 Cu2 Mo5 N14 O23 P2
Calculated formula	C21 H31 Cu2 Mo5 N14 O23 P2
SMILES	[Mo]123([O]4[Mo]5(=O)(O[Mo]67(OP4(=O)[O]4[Mo]8(O6)([O]7P(=O)([O]3[Mo]4(=[O][Cu]([n]3c[nH]cc3)[n]3c[nH]cc3)(=[O][Cu]([n]3c[nH]cc3)[n]3c[nH]cc3)(O8)O2)O5)(=O)=O)(=O)=O)(=O)O1)(=O)=O.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[nH]1c[nH+]cc1
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	8.8032 ± 0.0015 Å
b	23.534 ± 0.004 Å
c	20.553 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4258.1 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.1656
Goodness-of-fit parameter for all reflections included in the refinement	1.211
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.	1513005.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513005.cif
91329	2013-12-12	cif/ Adding structures of 1513005 via cif-deposit CGI script.	1513005.cif