Crystallography Open Database

Information card for entry 4506982

Preview

Coordinates	4506982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H4 Cu3 N5
Calculated formula	C7 H4 Cu3 N5
Title of publication	Reconstruction of a (6,3) Brick Wall Sheet Giving an Unprecedented Shubnikov-type (5,34) Sheet in Luminescent Cuprous Cyanide Supramolecular Isomers of Pseudo-polyrotaxane
Authors of publication	Qin, Ying-Lian; Liu, Jiang; Hou, Juan-Juan; Yao, Ru-Xin; Zhang, Xian-Ming
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	12
Pages of publication	6068
a	9.6056 ± 0.001 Å
b	21.931 ± 0.002 Å
c	4.8504 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1021.79 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	59
Hermann-Mauguin space group symbol	P m m n :2
Hall space group symbol	-P 2ab 2a
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.23
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
179605 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/69.	4506982.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506982.cif
71910	2013-01-21	cif/ Adding structures of 4506982, 4506983 via cif-deposit CGI script.	4506982.cif