Crystallography Open Database

Information card for entry 4002051

4002050 << 4002051 >> 4002052

Preview

Coordinates	4002051.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu3(BTC)2]+MeCN
Formula	C24 H18 Cu3 N3 O13.5
Calculated formula	C23.98 H6 Cu3 N2.99 O13.467
Title of publication	Guest Adsorption in the Nanoporous Metal‒Organic Framework Cu3(1,3,5-Benzenetricarboxylate)2: CombinedIn SituX-ray Diffraction and Vapor Sorption
Authors of publication	Peterson, Vanessa K.; Southon, Peter D.; Halder, Gregory J.; Price, David J.; Bevitt, Joseph J.; Kepert, Cameron J.
Journal of publication	Chemistry of Materials
Year of publication	2014
Journal volume	26
Journal issue	16
Pages of publication	4712
a	26.3462 ± 0.0005 Å
b	26.3462 ± 0.0005 Å
c	26.3462 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	18287.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0538
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1252
Weighted residual factors for all reflections included in the refinement	0.1369
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4002051.cif
122880	2014-09-06	cif/ Updating files of 4002043, 4002044, 4002045, 4002046, 4002047, 4002048, 4002049, 4002050, 4002051, 4002052 Original log message: Adding full bibliography for 4002043--4002052.cif.	4002051.cif
122391	2014-08-22	cif/ Adding structures of 4002051 via cif-deposit CGI script.	4002051.cif