Crystallography Open Database

Information card for entry 4111698

Preview

Coordinates	4111698.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 Co N5 O7
Calculated formula	C16 H16 Co N5 O7
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	12.0529 ± 0.0015 Å
b	19.227 ± 0.002 Å
c	17.48 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4050.8 ± 0.8 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	68
Hermann-Mauguin space group symbol	C c c a :2
Hall space group symbol	-C 2a 2ac
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1526
Weighted residual factors for all reflections included in the refinement	0.1707
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4111698.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111698.cif
63302	2012-07-26	cif/ Adding structures of 4111698 via cif-deposit CGI script.	4111698.cif