Crystallography Open Database

Information card for entry 7702313

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Structure parameters

Formula	C30 H20 Cl6 N6 Na2 Ni2 O7
Calculated formula	C30 H20 Cl6 N6 Na2 Ni2 O7
SMILES	[Ni]123([n]4c(cccc4Cl)O1)([n]1c(cccc1Cl)O2)[O](c1nc(ccc1)Cl)[Ni]12([n]4c(cccc4Cl)O1)([n]1c(cccc1Cl)O2)[O]3c1nc(ccc1)Cl.[Na+].O.[Na+]
Title of publication	Heterobimetallic nickel–sodium and cobalt–sodium complexes of pyridonate ligands
Authors of publication	Brechin, Euan K.; Gilby, Liam M.; Gould, Robert O.; Harris, Steven G.; Parsons, Simon; Winpenny, Richard E. P.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	16
Pages of publication	2657
a	21.407 ± 0.006 Å
b	11.86 ± 0.003 Å
c	13.912 ± 0.002 Å
α	90°
β	91.04 ± 0.02°
γ	90°
Cell volume	3531.5 ± 1.4 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1166
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for all reflections	0.1091
Weighted residual factors for significantly intense reflections	0.0881
Goodness-of-fit parameter for all reflections	0.966
Goodness-of-fit parameter for significantly intense reflections	1.115
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301878 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/70/ Each referenced PubChem compound corresponds to the full crystal structure.	7702313.cif
243824	2019-11-28	cif/ Adding structures of 7702310, 7702311, 7702312, 7702313, 7702314, 7702315, 7702316 via cif-deposit CGI script.	7702313.cif