Crystallography Open Database

Information card for entry 1549959

Preview

Coordinates	1549959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H88 F12 N12 Ni2 O5 S4
Calculated formula	C63 H88 F12 N12 Ni2 O5 S4
Title of publication	Simultaneous nitrosylation and N-nitrosation of a Ni-thiolate model complex of Ni-containing SOD.
Authors of publication	Truong, Phan T.; Broering, Ellen P.; Dzul, Stephen P.; Chakraborty, Indranil; Stemmler, Timothy L.; Harrop, Todd C.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	45
Pages of publication	8567 - 8574
a	13.3985 ± 0.0006 Å
b	16.8518 ± 0.0009 Å
c	18.0347 ± 0.0009 Å
α	112.816 ± 0.001°
β	92.719 ± 0.001°
γ	91.167 ± 0.002°
Cell volume	3745.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1066
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.1782
Weighted residual factors for all reflections included in the refinement	0.2002
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
228841 (current)	2019-11-17	cif/ Updating files of 1549958, 1549959 Original log message: Adding full bibliography for 1549958--1549959.cif.	1549959.cif
211031	2018-09-18	cif/ Adding structures of 1549958, 1549959 via cif-deposit CGI script.	1549959.cif