Crystallography Open Database

Information card for entry 4110084

Preview

Coordinates	4110084.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H59 B25 N3 O15 Zn3
Calculated formula	C25 H59 B25 N3 O15 Zn3
Title of publication	Synthesis and Hydrogen Sorption Properties of Carborane Based Metal-Organic Framework Materials
Authors of publication	Omar K. Farha; Alexander M. Spokoyny; Karen L. Mulfort; M. Frederick Hawthorne; Chad A. Mirkin; Joseph T. Hupp
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12680 - 12681
a	39.356 ± 0.005 Å
b	14.5154 ± 0.0018 Å
c	21.629 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	12356 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0866
Residual factor for significantly intense reflections	0.0655
Weighted residual factors for significantly intense reflections	0.1807
Weighted residual factors for all reflections included in the refinement	0.1892
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
178871 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/00.	4110084.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110084.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110084.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110084.cif