Crystallography Open Database

Information card for entry 4111702

Preview

Coordinates	4111702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H14 Cl2 Co N5 O6
Calculated formula	C16 H14 Cl2 Co N5 O6
Title of publication	In Situ Single-Crystal X-ray Diffraction Studies of Desorption and Sorption in a Flexible Nanoporous Molecular Framework Material
Authors of publication	Gregory J. Halder; Cameron J. Kepert
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	7891 - 7900
a	11.372 ± 0.0016 Å
b	17.486 ± 0.003 Å
c	11.3736 ± 0.0016 Å
α	90°
β	114.319 ± 0.002°
γ	90°
Cell volume	2061 ± 0.5 Å³
Cell temperature	305 ± 2 K
Ambient diffraction temperature	305 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
178888 (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 4/11/17.	4111702.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111702.cif
63306	2012-07-26	cif/ Adding structures of 4111702 via cif-deposit CGI script.	4111702.cif