Crystallography Open Database

Information card for entry 4000760

Preview

Coordinates	4000760.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H50 Cu9 N40 O22
Calculated formula	C86 H50 Cu9 N40 O22
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	13.464 ± 0.008 Å
b	29.985 ± 0.017 Å
c	19.717 ± 0.011 Å
α	90°
β	90°
γ	90°
Cell volume	7960 ± 8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.1304
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.1731
Weighted residual factors for all reflections included in the refinement	0.1943
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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)	2016-03-20	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4000760.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4000760.cif
34937	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4000760, 4000761, 4000762 via cif-deposit CGI script.	4000760.cif