Crystallography Open Database

Information card for entry 4339725

Preview

Coordinates	4339725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H24 Cu4 N12 S4
Calculated formula	C36 H24 Cu4 N12 S4
SMILES	[Cu]12345[Cu]6789[Cu]%10%11([n]%12c(nccc%12c%12cccc[n]%10%12)[S]5[Cu]516([n]1c(nccc1c1cccc[n]51)[S]9%11)[S]8c1[n]2c(ccn1)c1cccc[n]31)[S]4c1nc(cc[n]71)c1ccccn1
Title of publication	Cleavage of C-S bonds with the formation of a tetranuclear Cu(I) cluster.
Authors of publication	Huang, Chunhui; Gou, Shaohua; Zhu, Haibin; Huang, Wei
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5537 - 5543
a	12.87 ± 0.009 Å
b	20.912 ± 0.015 Å
c	16.469 ± 0.011 Å
α	90°
β	97.562 ± 0.013°
γ	90°
Cell volume	4394 ± 5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
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	0.0829
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1761
Weighted residual factors for all reflections included in the refinement	0.1864
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
179500 (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 4/33/97.	4339725.cif
117505	2014-06-15	cif/ Adding structures of 4339725 via cif-deposit CGI script.	4339725.cif