Crystallography Open Database

Information card for entry 4130456

Preview

Coordinates	4130456.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-BTTri-O2
Formula	C192 H96 Cl6 Co27 N144 O48
Calculated formula	C192 H96 Cl6 Co24 N144 O48
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	37.0728 ± 0.0012 Å
b	37.0728 ± 0.0012 Å
c	37.0728 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	50953 ± 3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 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	0.0627
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.157
Weighted residual factors for all reflections included in the refinement	0.1649
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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.	4130456.cif