Crystallography Open Database

Information card for entry 4109099

Preview

Coordinates	4109099.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MOF-HTB
Formula	C108 H48 Cu6 N28 O30
Calculated formula	C109.5 H48 Cu6 N28 O30
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	37.291 ± 0.002 Å
b	37.291 ± 0.002 Å
c	92.159 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	110988 ± 9 Å³
Cell temperature	258 ± 2 K
Ambient diffraction temperature	258 ± 2 K
Number of distinct elements	5
Space group number	166
Hermann-Mauguin space group symbol	R -3 m :H
Hall space group symbol	-R 3 2"
Residual factor for all reflections	0.1238
Residual factor for significantly intense reflections	0.108
Weighted residual factors for significantly intense reflections	0.3272
Weighted residual factors for all reflections included in the refinement	0.3451
Goodness-of-fit parameter for all reflections included in the refinement	1.637
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
178836 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90.	4109099.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109099.cif
57851	2012-05-22	cif/ Adding structures of 4109099 via cif-deposit CGI script.	4109099.cif