Crystallography Open Database

Information card for entry 4130453

Preview

Coordinates	4130453.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-BTTri-DMF 298 K
Formula	C264 H264 Cl6 Co24 N168 O24
Calculated formula	C216 H96 Cl6 Co24 N168 O24
Title of publication	Selective, Tunable O2 Binding in Cobalt(II)-Triazolate/Pyrazolate Metal-Organic Frameworks.
Authors of publication	Xiao, Dianne J.; Gonzalez, Miguel I.; Darago, Lucy E.; Vogiatzis, Konstantinos D.; Haldoupis, Emmanuel; Gagliardi, Laura; Long, Jeffrey R.
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	22
Pages of publication	7161 - 7170
a	37.7048 ± 0.0013 Å
b	37.7048 ± 0.0013 Å
c	37.7048 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	53603 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	226
Hermann-Mauguin space group symbol	F m -3 c
Hall space group symbol	-F 4a 2 3
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1432
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.104
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240880 (current)	2019-11-25	cif/ Adding structures of 4130452, 4130453, 4130454, 4130455, 4130456 via cif-deposit CGI script.	4130453.cif