Crystallography Open Database

Information card for entry 7702312

Preview

Coordinates	7702312.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H33 Cl6 N10 Na2 Ni2 O7.5
Calculated formula	C38 H33 Cl6 N10 Na2 Ni2 O7.5
SMILES	[Ni]1234([n]5c([O]1[Na]1([OH2][Na]([O]3c3[n]2c(ccc3)Cl)([N]#CC)([N]#CC)([OH2]1)[O]1[Ni]23([n]6c1cccc6Cl)([n]1c(O2)cccc1Cl)[n]1c(O3)cccc1Cl)([N]#CC)[N]#CC)cccc5Cl)[n]1c(O4)cccc1Cl.[Ni]1234([n]5c([O]1[Na]([OH2][Na]([O]3c1[n]2c(ccc1)Cl)([N]#CC)([N]#CC)[O]1[Ni]23([n]6c1cccc6Cl)([n]1c(O2)cccc1Cl)[n]1c(O3)cccc1Cl)([N]#CC)[N]#CC)cccc5Cl)[n]1c(O4)cccc1Cl
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	16.4177 ± 0.0015 Å
b	9.1699 ± 0.0005 Å
c	31.597 ± 0.002 Å
α	90°
β	91.096 ± 0.011°
γ	90°
Cell volume	4756 ± 0.6 Å³
Cell temperature	220 ± 0.2 K
Ambient diffraction temperature	220 ± 0.2 K
Number of distinct elements	7
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0892
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for all reflections	0.1268
Weighted residual factors for significantly intense reflections	0.1019
Goodness-of-fit parameter for all reflections	1.052
Goodness-of-fit parameter for significantly intense reflections	1.073
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
291143 (current)	2024-04-09	cif/7: Fixing Z values and formulae	7702312.cif
243824	2019-11-28	cif/ Adding structures of 7702310, 7702311, 7702312, 7702313, 7702314, 7702315, 7702316 via cif-deposit CGI script.	7702312.cif