Crystallography Open Database

Information card for entry 4001613

Preview

Coordinates	4001613.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H28 Cu4 O24
Calculated formula	C37 H20 Cu4 O24
Title of publication	Robust Metal‒Organic Framework with An Octatopic Ligand for Gas Adsorption and Separation: Combined Characterization by Experiments and Molecular Simulation
Authors of publication	Zhuang, Wenjuan; Yuan, Daqiang; Liu, Dahuan; Zhong, Chongli; Li, Jian-Rong; Zhou, Hong-Cai
Journal of publication	Chemistry of Materials
Year of publication	2012
Journal volume	24
Journal issue	1
Pages of publication	18
a	12.2473 ± 0.0005 Å
b	25.914 Å
c	25.9141 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	8224.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.1198
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	0.735
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001613.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4001613.cif
51843	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 4001613 via cif-deposit CGI script.	4001613.cif