Crystallography Open Database

Information card for entry 2108904

Preview

Coordinates	2108904.cif
Structure factors	2108904.hkl
Original IUCr paper	HTML

Structure parameters

Formula	C54 H52 Cl4 Ni O2 P2 S6
Calculated formula	C54 H52 Cl4 Ni O2 P2 S6
SMILES	c12c(c(ccc1Cl)Cl)S[Ni]1(S2)Sc2c(c(ccc2Cl)Cl)S1.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C.C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.O=S(C)C
Title of publication	Electronic structure of (MePh~3~P)~2~[Ni^II^(bdtCl~2~)~2~]·2(CH~3~)~2~SO and (MePh~3~P)[Ni^III^(bdtCl~2~)~2~] (bdtCl~2~ = 3,6-dichlorobenzene-1,2-dithiolate)
Authors of publication	Adamko Koziskova, Julia; Chen, Yu-Sheng; Grass, Su-Yin; Chuang, Yu-Chun; Hsu, I-Jui; Wang, Yu; Lutz, Martin; Volkov, Anatoliy; Herich, Peter; Vénosová, Barbora; Jelemenská, Ingrid; Bučinský, Lukáš; Breza, Martin; Kožíšek, Jozef
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	6
Pages of publication	919 - 929
a	13.8788 ± 0.0001 Å
b	11.5765 ± 0.0001 Å
c	16.4387 ± 0.0001 Å
α	90°
β	90.651 ± 0.001°
γ	90°
Cell volume	2641 ± 0.03 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0983
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56083 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
271665 (current)	2022-01-01	cif/ hkl/ Adding structures of 2108904, 2108905, 2108906 via cif-deposit CGI script.	2108904.cif 2108904.hkl