Crystallography Open Database

Information card for entry 4133965

Preview

Coordinates	4133965.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[mC]Cu(O2N)(ClO4)
Formula	C33 H45.35 Cl Cu N6 O9.17
Calculated formula	C33 H45.348 Cl Cu N6 O9.174
Title of publication	Phenol Reduces Nitrite to NO at Copper(II): Role of a Proton-Responsive Outer Coordination Sphere in Phenol Oxidation.
Authors of publication	Mondal, Aditesh; Reddy, Kiran P.; Bertke, Jeffery A.; Kundu, Subrata
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	4
Pages of publication	1726 - 1730
a	12.2345 ± 0.0019 Å
b	12.3329 ± 0.0018 Å
c	13.275 ± 0.002 Å
α	112.421 ± 0.004°
β	110.003 ± 0.005°
γ	96.959 ± 0.005°
Cell volume	1665.3 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0371
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0765
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
247532 (current)	2020-02-04	cif/ Updating files of 4133963, 4133964, 4133965, 4133966 Original log message: Adding full bibliography for 4133963--4133966.cif.	4133965.cif
246885	2020-01-16	cif/ Adding structures of 4133965 via cif-deposit CGI script.	4133965.cif