Crystallography Open Database

Information card for entry 4112122

Preview

Coordinates	4112122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H60 Cl7 Cu7 Fe N6 S12
Calculated formula	C30 H60 Cl7 Cu7 Fe N6 S12
Title of publication	A Mixed-Valence Coordination Polymer Featuring Two-Dimensional Ferroelectric Order: {[CuI4CuII(Et2dtc)2Cl3][CuII(Et2dtc)2]2(FeCl4)}n (Et2dtc-= diethyldithiocarbamate)
Authors of publication	Takashi Okubo; Ryo Kawajiri; Tadaoki Mitani; Tatsuya Shimoda
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17598 - 17599
a	28.8687 ± 0.001 Å
b	17.4304 ± 0.0004 Å
c	12.8504 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	6466.2 ± 0.3 Å³
Cell temperature	296.1 K
Number of distinct elements	7
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.1829
Goodness-of-fit parameter for all reflections included in the refinement	1.657
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4112122.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112122.cif
63743	2012-08-06	cif/ Adding structures of 4112122 via cif-deposit CGI script.	4112122.cif