Crystallography Open Database

Information card for entry 4112107

Preview

Coordinates	4112107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cu N3 O8
Calculated formula	C22 H17 Cu N3 O8
Title of publication	Guest-Induced Asymmetry in a Metal-Organic Porous Solid with Reversible Single-Crystal-to-Single-Crystal Structural Transformation
Authors of publication	Tapas Kumar Maji; Golam Mostafa; Ryotaro Matsuda; Susumu Kitagawa
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17152 - 17153
a	13.9126 ± 0.001 Å
b	15.0856 ± 0.0013 Å
c	21.6595 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	4545.9 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P c a n
Hall space group symbol	-P 2n 2c
Residual factor for all reflections	0.0749
Residual factor for significantly intense reflections	0.0585
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1.139
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178892 (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 4/11/21.	4112107.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112107.cif
63728	2012-08-06	cif/ Adding structures of 4112107 via cif-deposit CGI script.	4112107.cif