Crystallography Open Database

Information card for entry 4002046

4002045 << 4002046 >> 4002047

Preview

Coordinates	4002046.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Cu3(BTC)2]+toluene
Formula	C28.5 H20.16 Cu3 O13.08
Calculated formula	C28.5 H8.16 Cu3 O13.068
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	26.3011 ± 0.0005 Å
b	26.3011 ± 0.0005 Å
c	26.3011 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	18193.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.056
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1557
Weighted residual factors for all reflections included in the refinement	0.1684
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
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.	4002046.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.	4002046.cif
122386	2014-08-22	cif/ Adding structures of 4002046 via cif-deposit CGI script.	4002046.cif