Crystallography Open Database

Information card for entry 7211991

7211990 << 7211991 >> 7211992

Preview

Coordinates	7211991.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H45 Mo6 N6 Na O35 P4
Calculated formula	C8 H34 Mo6 N6 Na O35 P4
SMILES	[Mo]12345([Mo]67(O1)([O]1[Mo]89([Mo]%10%11(O8)(O9)([O]8[Mo]9%12([Mo](O9)(O%12)([O]2P18=O)(O3)(OP(=O)(O)O5)=O)(O%10)(=O)OP(=O)(O)O%11)=O)(O6)(=O)OP(=O)([O-])O7)(=O)O4)=O.[Na+].C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+].O.O.O.O
Title of publication	pH-dependent assembly of a series of inorganic‒organic hybrid molybdenum(v) phosphate
Authors of publication	Zhang, Xiao; Yi, Zhihui; Zhao, Liyan; Chen, Qian; Wang, Xiaolin; Xu, Jiqing; Xia, Wujiong; Yang, Chao
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	595
a	12.428 ± 0.003 Å
b	12.595 ± 0.003 Å
c	13.069 ± 0.003 Å
α	85.49 ± 0.03°
β	73.43 ± 0.03°
γ	82.21 ± 0.03°
Cell volume	1940.9 ± 0.9 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	0.0379
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
180450 (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 7/21/19.	7211991.cif
92526	2014-01-12	cif/ Adding structures of 7211989, 7211990, 7211991, 7211992 via cif-deposit CGI script.	7211991.cif