Crystallography Open Database

Information card for entry 7219952

7219951 << 7219952 >> 7219953

Preview

Coordinates	7219952.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H56 Mo6 N10 Na O39.5 P2
Calculated formula	C30 H37 Mo6 N10 Na O39.5 P2
SMILES	C1P23=[O]4[Mo]56(OC(=O[Mo]4(O[Mo]47(=O)(O[Mo](=O)([O]27)(=O)([O]=C(c2ccc(cc2)O)O4)O[Mo]24(=O)(O[Mo]([O]32)(=O)(=O)(O5)[O]=P1(O4)O)=O)=O)(O6)(=O)=O)c1ccc(O)cc1)(=O)=O.[Na+].O.[nH+]1c[nH]cc1.[nH+]1c[nH]cc1.[nH+]1c[nH]cc1.[nH+]1c[nH]cc1.[nH+]1ccnc1.O.O.O.O.O.O.O.O.O
Title of publication	Controlled Assembly of Carboxylate Hybrid Based on [(O3PCH2PO3)Mo6O22]12− Polyanion
Authors of publication	Sun, Xiaopeng; Yang, Donghui; Wang, Gaigai; Liang, Zhijie; Ma, Pengtao; Wang, Jingping; Niu, Jingyang
Journal of publication	RSC Adv.
Year of publication	2015
a	12.725 ± 0.003 Å
b	13.292 ± 0.003 Å
c	20.645 ± 0.004 Å
α	90.526 ± 0.003°
β	103.738 ± 0.003°
γ	111.016 ± 0.003°
Cell volume	3149.2 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7219952.cif
134182	2015-03-20	cif/ Adding structures of 7219952, 7219953, 7219954 via cif-deposit CGI script.	7219952.cif