Crystallography Open Database

Information card for entry 4130455

Preview

Coordinates	4130455.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Co-BTTri
Formula	C201 H123 Cl6 Co27.26 N144 O9
Calculated formula	C192 H96 Cl6 Co27.264 N144 O9
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	37.0668 ± 0.001 Å
b	37.0668 ± 0.001 Å
c	37.0668 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	50928 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0418
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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.	4130455.cif