Crystallography Open Database

Information card for entry 4117642

Preview

Coordinates	4117642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C96 H66 Cu6 I12 N8 O18
Calculated formula	C96 H66 Cu6 I12 N8 O18
Title of publication	Iodine Release and Recovery, Influence of Polyiodide Anions on Electrical Conductivity and Nonlinear Optical Activity in an Interdigitated and Interpenetrated Bipillared-Bilayer Metal-Organic Framework
Authors of publication	Zheng Yin; Qiang-Xin Wang; Ming-Hua Zeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	4857 - 4863
a	27.6862 ± 0.0013 Å
b	27.7671 ± 0.0013 Å
c	13.9934 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	10757.6 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	27
Hermann-Mauguin space group symbol	P c c 2
Hall space group symbol	P 2 -2c
Residual factor for all reflections	0.1077
Residual factor for significantly intense reflections	0.103
Weighted residual factors for significantly intense reflections	0.2898
Weighted residual factors for all reflections included in the refinement	0.295
Goodness-of-fit parameter for all reflections included in the refinement	1.236
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
178947 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/76.	4117642.cif
74763	2013-03-03	cif/ Adding structures of 4117642 via cif-deposit CGI script.	4117642.cif