Crystallography Open Database

Information card for entry 7002687

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Structure parameters

Formula	C25 H30 Cl2 N6 Ni O8
Calculated formula	C25 H30 Cl2 N6 Ni O8
SMILES	[Ni]123([N](Cc4[n]1c(C)ccc4)(Cc1[n]2c(C)ccc1)Cc1[n]3c(C)ccc1)([N]#CC)[N]#CC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
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	12.534 ± 0.005 Å
b	18.412 ± 0.009 Å
c	12.562 ± 0.006 Å
α	90°
β	92.573 ± 0.018°
γ	90°
Cell volume	2896 ± 2 Å³
Cell temperature	153.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0325
Weighted residual factors for all reflections included in the refinement	0.0384
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	7002687.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.	7002687.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002687.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002687.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002687.cif