Crystallography Open Database

Information card for entry 1563390

Preview

Coordinates	1563390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H50 Mo6 N8 O21 S2
Calculated formula	C38 H50 Mo6 N8 O21 S2
SMILES	c12[s+]c3c(ccc(N(C)C)c3)nc1ccc(c2)N(C)C.[O]12345[Mo]6789%10%11%12(O[Mo]%13%14%15%16%1718(O[Mo]18%185%12%17(O%10)(O[Mo]5%10%124%11%18(O7)([Mo]429%14(O%13)(=O)(O6)(O%10)[Mo]3%168%12(O5)(O1)(=O)(O%15)O4)=O)=O)=O)=O.O=CN(C)C.c1(cc2c(cc1)nc1c([s+]2)cc(N(C)C)cc1)N(C)C.N(C=O)(C)C
Title of publication	Two inorganic‒organic hybrid materials based on polyoxometalate anions and methylene blue: Preparations, crystal structures and properties
Authors of publication	Nie, Shanshan; Zhang, Yaobin; Liu, Bin; Li, Zuoxi; Hu, Huaiming; Xue, Ganglin; Fu, Feng; Wang, Jiwu
Journal of publication	Journal of Solid State Chemistry
Year of publication	2010
Journal volume	183
Journal issue	12
Pages of publication	2957 - 2962
a	10.3869 ± 0.0008 Å
b	11.6818 ± 0.0009 Å
c	12.126 ± 0.001 Å
α	90.013 ± 0.001°
β	115.107 ± 0.001°
γ	100.474 ± 0.001°
Cell volume	1305.17 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0897
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
266429 (current)	2021-06-14	cif/ Adding structures of 1563390, 1563391 via cif-deposit CGI script.	1563390.cif