Crystallography Open Database

Information card for entry 4088411

Preview

Coordinates	4088411.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Ni3 S4
Calculated formula	C16 H22 Ni3 S4
SMILES	[cH]12[cH]3[Ni]45671([S]1CCC[S]8[Ni]9%10%11%12%13([cH]%14[cH]9[cH]%10[cH]%11[cH]%12%14)[S]9CCC[S]4[Ni]718%139)[cH]3[cH]5[cH]26
Title of publication	Effect of Pyramidalization of the M2(SR)2Center: The Case of (C5H5)2Ni2(SR)2
Authors of publication	Chambers, Geoffrey M.; Rauchfuss, Thomas B.; Arrigoni, Federica; Zampella, Giuseppe
Journal of publication	Organometallics
Year of publication	2016
Journal volume	35
Journal issue	5
Pages of publication	836
a	5.6021 ± 0.0016 Å
b	19.865 ± 0.006 Å
c	8.345 ± 0.002 Å
α	90°
β	90.321 ± 0.003°
γ	90°
Cell volume	928.7 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	4
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	0.0202
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.046
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
237551 (current)	2019-11-24	cif/ Adding structures of 4088407, 4088408, 4088409, 4088410, 4088411, 4088412, 4088413, 4088414, 4088415, 4088416, 4088417, 4088418 via cif-deposit CGI script.	4088411.cif