Crystallography Open Database

Information card for entry 7125397

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Coordinates	7125397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H15 N9 Ni O4 S2
Calculated formula	C13 H15 N9 Ni O4 S2
Title of publication	Deciphering the influence of structural distortions on the uniaxial magnetic anisotropy of pentagonal bipyramidal Ni(ii) complexes.
Authors of publication	Dey, Mamon; Mudoi, Prashurya Pritam; Choudhury, Anup; Sarma, Bipul; Gogoi, Nayanmoni
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2019
Journal volume	55
Journal issue	77
Pages of publication	11547 - 11550
a	8.758 ± 0.004 Å
b	11.248 ± 0.005 Å
c	12.524 ± 0.006 Å
α	65.786 ± 0.006°
β	84.967 ± 0.007°
γ	71.813 ± 0.006°
Cell volume	1067.8 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.088
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1493
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237849 (current)	2019-11-24	cif/ Adding structures of 7125396, 7125397, 7125398 via cif-deposit CGI script.	7125397.cif