Crystallography Open Database

Information card for entry 7706461

Preview

Coordinates	7706461.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 N6 Ni3 O10 S2
Calculated formula	C36 H40 N6 Ni3 O10 S2
Title of publication	A trinuclear nickel(II) Schiff base complex with phenoxido- and acetato-bridges: combined experimental and theoretical magneto-structural correlation.
Authors of publication	Thakurta, Santarupa; Maiti, Monami; Butcher, Ray J.; Gómez-García, Carlos J; Tsaturyan, Arshak A.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2021
Journal volume	50
Journal issue	6
Pages of publication	2200 - 2209
a	20.7493 ± 0.0004 Å
b	9.4763 ± 0.0002 Å
c	20.3286 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3997.14 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0618
Weighted residual factors for all reflections included in the refinement	0.0705
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
262633 (current)	2021-03-05	cif/ Updating files of 7706461 Original log message: Adding full bibliography for 7706461.cif.	7706461.cif
261130	2021-01-22	cif/ Adding structures of 7706461 via cif-deposit CGI script.	7706461.cif