Crystallography Open Database

Information card for entry 4104999

Preview

Coordinates	4104999.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H26 Cu N2 O14 Se2
Calculated formula	C6 H26 Cu N2 O14 Se2
Title of publication	New Ferroelectrics Based on Divalent Metal Ion Alum
Authors of publication	Wen Zhang; Li-Zhuang Chen; Ren-Gen Xiong; Takayoshi Nakamura; Songping D. Huang
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12544 - 12545
a	7.1294 ± 0.0014 Å
b	12.629 ± 0.003 Å
c	12.142 ± 0.004 Å
α	90°
β	124.84 ± 0.02°
γ	90°
Cell volume	897.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0437
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.106
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
178795 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/49.	4104999.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104999.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104999.cif
30176	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104999 via cif-deposit CGI script.	4104999.cif