Crystallography Open Database

Information card for entry 4506376

Preview

Coordinates	4506376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H Cu3 O20.5
Calculated formula	C22 H8 Cu3 O20.5
Title of publication	Impact of Alkyl-Functionalized BTC on Properties of Copper-Based Metal‒Organic Frameworks
Authors of publication	Cai, Yang; Zhang, Yadong; Huang, Yougui; Marder, Seth R.; Walton, Krista S.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	7
Pages of publication	3709
a	20.1311 ± 0.0016 Å
b	20.1311 ± 0.0016 Å
c	20.5559 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	8330.5 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	71
Hermann-Mauguin space group symbol	I m m m
Hall space group symbol	-I 2 2
Residual factor for all reflections	0.2764
Residual factor for significantly intense reflections	0.2727
Weighted residual factors for significantly intense reflections	0.7227
Weighted residual factors for all reflections included in the refinement	0.7297
Goodness-of-fit parameter for all reflections included in the refinement	1.238
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4506376.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4506376.cif
62254	2012-07-07	cif/ Adding structures of 4506376 via cif-deposit CGI script.	4506376.cif