Crystallography Open Database

Information card for entry 4348451

Preview

Coordinates	4348451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H48 N2 Ni P2 S4 W
Calculated formula	C54 H48 N2 Ni P2 S4 W
SMILES	[W]123456[Ni]7([S]1c1c(N5c5c(S2)cc(cc5)C)ccc(c1)C)([S]3c1c(N6c2c(S4)cc(cc2)C)ccc(c1)C)[P](CC[P]7(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	A Heterobimetallic W-Ni Complex Containing a Redox-Active W[SNS]2 Metalloligand.
Authors of publication	Rosenkoetter, Kyle E.; Ziller, Joseph W.; Heyduk, Alan F.
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	13
Pages of publication	6794 - 6798
a	19.4209 ± 0.0012 Å
b	15.6957 ± 0.0009 Å
c	16.2513 ± 0.001 Å
α	90°
β	106.784 ± 0.0007°
γ	90°
Cell volume	4742.8 ± 0.5 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 2 K
Number of distinct elements	7
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	0.0231
Residual factor for significantly intense reflections	0.0199
Weighted residual factors for significantly intense reflections	0.0444
Weighted residual factors for all reflections included in the refinement	0.0455
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
232939 (current)	2019-11-23	cif/ Adding structures of 4348451 via cif-deposit CGI script.	4348451.cif