Crystallography Open Database

Information card for entry 7702310

Preview

Coordinates	7702310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H86 N14 Na4 Ni4 O14
Calculated formula	C84 H86 N14 Na4 Ni4 O14
SMILES	[Ni]12345[n]6c([O]1[Na]178[O]3(c3[n]2c(ccc3)C)[Na]23([O]5c5[n]4c(ccc5)C)[O]7(=C4NC(=CC=C4)C)[Na]45([O]7[Ni]9%10%11([n]%12c7cccc%12C)[n]7c([O]49[Na]4([O]9[Ni]%12%13([n]%14c9cccc%14C)([n]9c([O]4%12)cccc9C)[n]4c([O]1%13)cccc4C)([O]%11c1[n]%10c(ccc1)C)[O]85=C1NC(=CC=C1)C)cccc7C)[O]1[Ni]45([n]7c([O]24)cccc7C)([n]2c([O]35)cccc2C)[n]2c1cccc2C)cccc6C
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	10.818 ± 0.004 Å
b	14.336 ± 0.005 Å
c	16.281 ± 0.006 Å
α	109.9 ± 0.02°
β	100.46 ± 0.02°
γ	107.5 ± 0.02°
Cell volume	2147.8 ± 1.5 Å³
Cell temperature	150 ± 0.2 K
Ambient diffraction temperature	150 ± 0.2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for all reflections	0.1444
Weighted residual factors for significantly intense reflections	0.1298
Goodness-of-fit parameter for all reflections	1.01
Goodness-of-fit parameter for significantly intense reflections	1.061
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
243824 (current)	2019-11-28	cif/ Adding structures of 7702310, 7702311, 7702312, 7702313, 7702314, 7702315, 7702316 via cif-deposit CGI script.	7702310.cif