Crystallography Open Database

Information card for entry 4000762

Preview

Coordinates	4000762.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu-TBA-2F
Formula	C11.16 H8 Cu F0.33 N5 O3
Calculated formula	C11.164 H8 Cu F0.334 N5 O3
Title of publication	Structural Isomerism and Effect of Fluorination on Gas Adsorption in Copper-Tetrazolate Based Metal Organic Frameworks
Authors of publication	Pachfule, Pradip; Chen, Yifei; Sahoo, Subash Chandra; Jiang, Jianwen; Banerjee, Rahul
Journal of publication	Chemistry of Materials
Year of publication	2011
Journal volume	23
Journal issue	11
Pages of publication	2908
a	7.185 ± 0.0015 Å
b	9.1854 ± 0.0019 Å
c	21.544 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1421.8 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	46
Hermann-Mauguin space group symbol	I m a 2
Hall space group symbol	I 2 -2a
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.1961
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4000762.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000762.cif
34937	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 4000760, 4000761, 4000762 via cif-deposit CGI script.	4000762.cif