Crystallography Open Database

Information card for entry 1513004

Preview

Coordinates	1513004.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	phoshomolybdates
Formula	C15 H25 Mo5 N10 O27 P2
Calculated formula	C15 H25 Mo5 N10 O27 P2
SMILES	P12(=O)[O]3[Mo]45(=O)(=O)O[Mo]67([O]4P4(=O)[O]8[Mo]3(O5)(=O)(=O)O[Mo]8(=O)(=O)(O1)O[Mo](=O)(=O)(O6)([O]27)O4)(=O)=O.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.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	12.8917 ± 0.0018 Å
b	18.165 ± 0.003 Å
c	16.881 ± 0.002 Å
α	90°
β	94.444 ± 0.002°
γ	90°
Cell volume	3941.3 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0772
Residual factor for significantly intense reflections	0.0603
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.412
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.	1513004.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1513004.cif
91328	2013-12-12	cif/ Adding structures of 1513004 via cif-deposit CGI script.	1513004.cif