Crystallography Open Database

Information card for entry 7211990

7211989 << 7211990 >> 7211991

Preview

Coordinates	7211990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H90 Cd Mo12 N12 O70 P8
Calculated formula	C16 H68 Cd Mo12 N12 O70 P8
SMILES	C(C[NH2+]CC[NH3+])[NH3+].C(C[NH2+]CC[NH3+])[NH3+].O=P1([O-])O[Mo]2345(=O)O[Mo]678(=O)(O1)[O]1[Cd]9%10%11([O]2[Mo]2%125(O4)(=O)[O]4P(=O)([O]36)[O]3[Mo]571(OP(=O)(O[Mo]163(=O)([Mo]4(O2)(=O)([O]91)(O6)OP(=O)(O)O%12)O5)O)(=O)O8)[O]1[Mo]2345(=O)[Mo]671([O]1P8(=O)[O]9[Mo]%12%13%14([Mo](OP(=O)(O4)O)(=O)([O]28)(O3)(O%12)[O]%11%14)(O[Mo]239(O[Mo]12(=O)(O6)(OP(=O)(O)O7)[O]%103)(=O)OP(=O)([O-])O%13)=O)(=O)O5.O.O.O.O.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	13.2845 ± 0.0007 Å
b	22.1336 ± 0.0011 Å
c	16.6627 ± 0.0006 Å
α	90°
β	127.371 ± 0.003°
γ	90°
Cell volume	3893.7 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0247
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0545
Weighted residual factors for all reflections included in the refinement	0.0556
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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.	7211990.cif
92526	2014-01-12	cif/ Adding structures of 7211989, 7211990, 7211991, 7211992 via cif-deposit CGI script.	7211990.cif