Crystallography Open Database

Information card for entry 7002689

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Structure parameters

Formula	C44 H52 Cl6 N8 Ni2 O8 S2
Calculated formula	C44 H52 Cl6 N8 Ni2 O8 S2
SMILES	[Ni]1234([S]5[Ni]678([S]15)[N](Cc1[n]8c(C)ccc1)(Cc1[n]6c(ccc1)C)Cc1[n]7c(C)ccc1)[N](Cc1[n]4c(C)ccc1)(Cc1[n]2c(ccc1)C)Cc1[n]3c(C)ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].ClCCl.ClCCl
Title of publication	(μ-η2:η2-Disulfido)dinickel(II) complexes supported by 6-methyl-TPA ligands
Authors of publication	Inosako, Masayuki; Kunishita, Atsushi; Kubo, Minoru; Ogura, Takashi; Sugimoto, Hideki; Itoh, Shinobu
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	43
Pages of publication	9410 - 9417
a	12.689 ± 0.009 Å
b	12.57 ± 0.008 Å
c	33.509 ± 0.018 Å
α	90°
β	97.92 ± 0.03°
γ	90°
Cell volume	5294 ± 6 Å³
Cell temperature	153.1 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 significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0221
Goodness-of-fit parameter for all reflections included in the refinement	0.862
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301846 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure.	7002689.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7002689.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002689.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002689.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002689.cif