Crystallography Open Database

Information card for entry 1549679

Preview

Coordinates	1549679.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H24 Cl N6 Ni O4 S2
Calculated formula	C12 H24 Cl N6 Ni O4 S2
Title of publication	Slow magnetic relaxation in octahedral low-spin Ni(iii) complexes.
Authors of publication	Bhowmick, Indrani; Roehl, Andrew J.; Neilson, James R.; Rappé, Anthony K; Shores, Matthew P.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	31
Pages of publication	6564 - 6571
a	7.59 ± 0.06 Å
b	8.72 ± 0.07 Å
c	15.75 ± 0.12 Å
α	83.72 ± 0.09°
β	81.37 ± 0.09°
γ	80.39 ± 0.11°
Cell volume	1012 ± 14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0983
Residual factor for significantly intense reflections	0.0651
Weighted residual factors for significantly intense reflections	0.1423
Weighted residual factors for all reflections included in the refinement	0.1587
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
228807 (current)	2019-11-17	cif/ Updating files of 1549676, 1549677, 1549678, 1549679 Original log message: Adding full bibliography for 1549676--1549679.cif.	1549679.cif
209008	2018-07-13	cif/ Adding structures of 1549676, 1549677, 1549678, 1549679 via cif-deposit CGI script.	1549679.cif