Crystallography Open Database

Information card for entry 4309779

Preview

Coordinates	4309779.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 Cu3 N5 S
Calculated formula	C13 H8 Cu3 N5 S
Title of publication	Cuprophilicity-Induced Cocrystallization of [Cu2(4,4'-bpy)(CN)2]n Sheets and [Cu(SCN)]n Chains into a 3-D Pseudopolyrotaxane
Authors of publication	Xian-Ming Zhang; Zheng-Ming Hao; Hai-Shun Wu
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	7301 - 7303
a	12.598 ± 0.009 Å
b	9.471 ± 0.006 Å
c	7.095 ± 0.006 Å
α	90°
β	117.768 ± 0.012°
γ	90°
Cell volume	749.1 ± 1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0737
Weighted residual factors for significantly intense reflections	0.2159
Weighted residual factors for all reflections included in the refinement	0.2576
Goodness-of-fit parameter for all reflections included in the refinement	1.146
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
179135 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97.	4309779.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309779.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309779.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309779.cif