Crystallography Open Database

Information card for entry 7039938

Preview

Coordinates	7039938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H58 Ni P4 S6
Calculated formula	C64 H58 Ni P4 S6
SMILES	S1[Ni]234([S]=P(c5ccccc5)(c5ccccc5)C1P(c1ccccc1)(=[S]2)c1ccccc1)[S]=P(c1ccccc1)(c1ccccc1)C(P(=[S]3)(c1ccccc1)c1ccccc1)S4.c1(ccccc1)C.c1(ccccc1)C
Title of publication	Synthesis of a labile sulfur-centred ligand, [S(H)C(PPh2S)2](-): structural diversity in lithium(i), zinc(ii) and nickel(ii) complexes.
Authors of publication	Thirumoorthi, Ramalingam; Chivers, Tristram; Häggman, Susanna; Mansikkamäki, Akseli; Morgan, Ian S.; Tuononen, Heikki M.; Lahtinen, Manu; Konu, Jari
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2016
Journal volume	45
Journal issue	32
Pages of publication	12691 - 12701
a	11.06 ± 0.0003 Å
b	15.706 ± 0.0004 Å
c	16.866 ± 0.0004 Å
α	90°
β	106.262 ± 0.001°
γ	90°
Cell volume	2812.55 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0732
Residual factor for significantly intense reflections	0.0596
Weighted residual factors for significantly intense reflections	0.1361
Weighted residual factors for all reflections included in the refinement	0.144
Goodness-of-fit parameter for all reflections included in the refinement	1.127
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
186433 (current)	2016-09-10	cif/ Updating files of 7039937, 7039938, 7039939, 7039940 Original log message: Adding full bibliography for 7039937--7039940.cif.	7039938.cif
184543	2016-07-20	cif/ Adding structures of 7039937, 7039938, 7039939, 7039940 via cif-deposit CGI script.	7039938.cif