Crystallography Open Database

Information card for entry 4109100

Preview

Coordinates	4109100.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MOF-HTB'
Formula	C9 H4 Cu0.5 N2.33 O2.5
Calculated formula	C9 H4 Cu0.5 N2.33333 O2.5
Title of publication	Framework-Catenation Isomerism in Metal-Organic Frameworks and Its Impact on Hydrogen Uptake
Authors of publication	Shengqian Ma; Daofeng Sun; Michael Ambrogio; Jacqueline A. Fillinger; Sean Parkin; Hong-Cai Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1858 - 1859
a	52.993 ± 0.006 Å
b	52.993 ± 0.006 Å
c	52.993 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	148818 ± 3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0659
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0971
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	0.951
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.	4109100.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109100.cif
57852	2012-05-22	cif/ Adding structures of 4109100 via cif-deposit CGI script.	4109100.cif