Crystallography Open Database

Information card for entry 7126950

Preview

Coordinates	7126950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C112.83 H176.5 Fe N2 Ni3 O7.47 P2 Si2.94
Calculated formula	C112.814 H176.442 Fe N2 Ni3 O7.469 P2 Si2.938
Title of publication	Ligand architecture for triangular metal complexes: a high oxidation state Ni<sub>3</sub> cluster with proximal metal arrangement.
Authors of publication	Shoshani, Manar M.; Agapie, Theodor
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	76
Pages of publication	11279 - 11282
a	25.101 ± 0.009 Å
b	30.772 ± 0.012 Å
c	18.538 ± 0.007 Å
α	90°
β	100.85 ± 0.03°
γ	90°
Cell volume	14063 ± 9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1714
Residual factor for significantly intense reflections	0.1338
Weighted residual factors for significantly intense reflections	0.2779
Weighted residual factors for all reflections included in the refinement	0.2968
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
257249 (current)	2020-10-06	cif/ Updating files of 7126949, 7126950 Original log message: Adding full bibliography for 7126949--7126950.cif.	7126950.cif
254448	2020-07-22	cif/ Adding structures of 7126949, 7126950 via cif-deposit CGI script.	7126950.cif