Crystallography Open Database

Information card for entry 4503846

Preview

Coordinates	4503846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H15 Br Cu N4 O0.5
Calculated formula	C10 H14 Br Cu N4 O0.5
Title of publication	New Ferroelectric and Nonlinear Optical Porous Coordination Polymer Constructed from a Rare (CuBr)∞Castellated Chain
Authors of publication	Xie, Yi-Ming; Liu, Jiu-Hui; Wu, Xiao-Yuan; Zhao, Zhen-Guo; Zhang, Qi-Sheng; Wang, Fei; Chen, Shan-Ci; Lu, Can-Zhong
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	11
Pages of publication	3914
a	17.596 ± 0.007 Å
b	12.418 ± 0.005 Å
c	7.181 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1569.1 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	46
Hermann-Mauguin space group symbol	I m a 2
Hall space group symbol	I 2 -2a
Residual factor for all reflections	0.0287
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0741
Weighted residual factors for all reflections included in the refinement	0.0744
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4503846.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503846.cif
41816	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503846 via cif-deposit CGI script.	4503846.cif