Crystallography Open Database

Information card for entry 7219954

7219953 << 7219954 >> 7219955

Preview

Coordinates	7219954.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H84 Mo16 N16 Na4 O86 P4
Calculated formula	C32 H48 Mo16 N16 Na4 O86 P4
SMILES	[Mo]123(=O)(=O)[O]4P56CP78=[O]3[Mo](O1)(=O)(=O)(O[Mo]1(=O)(=O)(O[Mo]([O]71)(=O)(=O)(=O)O[Mo]13(=O)(=O)O[Mo]7([O]2[Na]294([O]7C(CC4=[O]9[Mo]7(O6)(=O)(=[O]2)O[Mo]26(=[O][Na]([O]42)([OH2])([OH2])([OH2])[OH2])(=O)[O]2[Mo]49%10([O]=P%11%12CP%13%14=[O]%15[Mo]%16%17(=O)(=O)[O]%11[Na]%11%18([O]%17[Mo]%17%19(O[Mo](O[Mo]%20(O[Mo](O[Mo]%15(O%16)(=O)(=O)O%12)(=O)(=O)([O]%13%20)=O)(=O)(=O)=O)(=O)(=O)([O]%14%17)[O]=C(CC([O]9%18)=[O]9[Mo]2(O%10)(=[O][Na]9([OH2])([OH2])([OH2])[OH2])(=O)[O]76)[O]%11%19)(=O)=O)([O]=4)([OH2])[OH2])=O)=[O]3)([OH2])[OH2])([O]81)(=O)=O)=O)[O]=5.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.O.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.c1[nH]cc[nH+]1.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	12.5891 ± 0.0009 Å
b	14.2538 ± 0.001 Å
c	14.8335 ± 0.001 Å
α	84.525 ± 0.001°
β	83.87 ± 0.001°
γ	80.497 ± 0.001°
Cell volume	2602 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0498
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0876
Weighted residual factors for all reflections included in the refinement	0.0929
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180530 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/99.	7219954.cif
134182	2015-03-20	cif/ Adding structures of 7219952, 7219953, 7219954 via cif-deposit CGI script.	7219954.cif