Crystallography Open Database

Information card for entry 7028499

Preview

Coordinates	7028499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73.5 H108 Cl3 N6 Ni3 O4.5 S3
Calculated formula	C69 H96 N6 Ni3 O3 S3
SMILES	[Ni]123Oc4c(C(=[N]3CC([N]2=Cc2c(S1)c1c(S[Ni]35Oc6c(C(=[N]5CC([N]3=C1)(C)C)C)cc(cc6C(C)(C)C)C(C)(C)C)c1c2S[Ni]23Oc5c(C(=[N]3CC([N]2=C1)(C)C)C)cc(cc5C(C)(C)C)C(C)(C)C)(C)C)C)cc(cc4C(C)(C)C)C(C)(C)C
Title of publication	A streamlined synthesis of extended thiophloroglucinol ligands and their trinuclear Ni(II)3 complexes.
Authors of publication	Feldscher, Bastian; Theil, Hubert; Stammler, Anja; Bögge, Hartmut; Glaser, Thorsten
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	10
Pages of publication	4102 - 4114
a	12.1982 ± 0.0012 Å
b	13.1994 ± 0.0015 Å
c	24.094 ± 0.003 Å
α	87.884 ± 0.004°
β	83.96 ± 0.004°
γ	88.575 ± 0.004°
Cell volume	3854.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1005
Residual factor for significantly intense reflections	0.0653
Weighted residual factors for significantly intense reflections	0.1611
Weighted residual factors for all reflections included in the refinement	0.177
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7028499.cif
105346	2014-03-12	cif/ Adding structures of 7028497, 7028498, 7028499, 7028500 via cif-deposit CGI script.	7028499.cif