Crystallography Open Database

Information card for entry 4110003

Preview

Coordinates	4110003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H16 Cu F6 N4 O6 S2
Calculated formula	C22 H16 Cu F6 N4 O6 S2
Title of publication	Double-Step Gas Sorption of a Two-Dimensional Metal-Organic Framework
Authors of publication	Atsushi Kondo; Hiroshi Noguchi; Lucia Carlucci; Davide M. Proserpio; Gianfranco Ciani; Hiroshi Kajiro; Tomonori Ohba; Hirofumi Kanoh; Katsumi Kaneko
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12362 - 12363
a	15.319 ± 0.003 Å
b	16.158 ± 0.003 Å
c	13.688 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3388.1 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0583
Residual factor for significantly intense reflections	0.042
Weighted residual factors for all reflections	0.1175
Weighted residual factors for significantly intense reflections	0.1114
Goodness-of-fit parameter for all reflections	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4110003.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110003.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.	4110003.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	4110003.cif