Crystallography Open Database

Information card for entry 1564588

Preview

Coordinates	1564588.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H81 Cl3 F6 P4 S7 W3
Calculated formula	C72 H81 Cl3 F6 P4 S7 W3
SMILES	C1C[P](CCc2ccccc2)(CCc2ccccc2)[W]2345([S]1c1ccccc1)(S[W]1674([S]2[W]257([P](CC[S]2c2ccccc2)(CCc2ccccc2)CCc2ccccc2)(S6)(S3)Cl)([P](CC[S]1c1ccccc1)(CCc1ccccc1)CCc1ccccc1)Cl)Cl.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Trinuclear M3S4 cluster complexes with hemilabile phosphino-thioether ligands: Some experimental and theoretical aspects
Authors of publication	Gushchin, Artem L.; Shmelev, Nikita Y.; Malysheva, Svetlana F.; Artem'ev, Alexander V.; Belogorlova, Nataliya A.; Abramov, Pavel A.; Laricheva, Yuliya A.; Fomenko, Iakov S.; Piryazev, Dmitriy A.; Sheven, Dmitriy G.; Sokolov, Maxim N.
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	508
Pages of publication	119645
a	15.7212 ± 0.0007 Å
b	15.7212 ± 0.0007 Å
c	59.122 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	12654.7 ± 1 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	161
Hermann-Mauguin space group symbol	R 3 c :H
Hall space group symbol	R 3 -2"c
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
269048 (current)	2021-09-08	cif/ Adding structures of 1564588, 1564589 via cif-deposit CGI script.	1564588.cif