Crystallography Open Database

Information card for entry 4111718

Preview

Coordinates	4111718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 Cu3 N3 S2
Calculated formula	C11 H8 Cu3 N3 S2
Title of publication	A Twelve-Connected Cu6S4 Cluster-Based Coordination Polymer
Authors of publication	Xian-Ming Zhang; Rui-Qin Fang; Hai-Shun Wu
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7670 - 7671
a	10.2175 ± 0.0008 Å
b	10.217 Å
c	15.4618 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1614.09 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	121
Hermann-Mauguin space group symbol	I -4 2 m
Hall space group symbol	I -4 2
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0959
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
178888 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/17.	4111718.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111718.cif
63322	2012-07-26	cif/ Adding structures of 4111718 via cif-deposit CGI script.	4111718.cif