Crystallography Open Database

Information card for entry 1512682

Preview

Coordinates	1512682.cif

Structure parameters

Formula	C48 H40.69 Cu N10 O6.35
Calculated formula	C48 H40.696 Cu N10 O6.348
Title of publication	Crystal structure and theoretical computation study on a self-inclusion layered discrete CuII and PPz complex
Authors of publication	Chun-Yong Xing; Qi-Wu Yang; Jing-Ze Wang; Hai-Bin Song; Wen-Qin Zhang
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	393
Pages of publication	31 - 35
a	53.737 ± 0.004 Å
b	5.797 ± 0.0006 Å
c	13.689 ± 0.0014 Å
α	90°
β	102.697 ± 0.003°
γ	90°
Cell volume	4160 ± 0.7 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0671
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.1527
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1512682.cif
90749	2013-11-18	cif/ Adding structures of 1512682 via cif-deposit CGI script.	1512682.cif