Crystallography Open Database

Information card for entry 4333359

Preview

Coordinates	4333359.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cu6 I3 N9 O7 S6 W2
Calculated formula	C40 H46 Cu6 I3 N9 O7 S6 W2
Title of publication	Porous Nonlinear-Optical Material Based on a Twin-Nest-Shaped Heterothiometallic Cluster: {[NH4][W2O2S6Cu6I3(4,4‘-bipy)4]·5H2O}n
Authors of publication	Huang, Kexuan; Song, Yinglin; Pan, Zhaorui; Li, Yizhi; Zhuo, Xin; Zheng, Hegen
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Journal issue	16
Pages of publication	6233 - 6235
a	17.927 ± 0.004 Å
b	24.839 ± 0.005 Å
c	16.881 ± 0.003 Å
α	90°
β	103.615 ± 0.003°
γ	90°
Cell volume	7306 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	8
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0774
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179436 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33.	4333359.cif
98953	2014-01-30	cif/ Adding structures of 4333359 via cif-deposit CGI script.	4333359.cif