Crystallography Open Database

Information card for entry 7002742

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Coordinates	7002742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H28 N2 Ni O7 S2
Calculated formula	C13 H28 N2 Ni O7 S2
SMILES	[Ni]12345[S](CC(=O)O2)CC[N]24CCC[N]5(CC2)CC[S]1CC(=O)O3.O.O.O
Title of publication	Zinc/Nickel exchange and ligand cannibalism in N2S2O1,2 donor ligand sets
Authors of publication	Almaraz, Elky; Denny, Jason A.; Foley, William S.; Reibenspies, Joseph H.; Bhuvanesh, Nattamai; Darensbourg, Marcetta Y.
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	43
Pages of publication	9496 - 9502
a	7.731 ± 0.002 Å
b	7.703 ± 0.002 Å
c	30.984 ± 0.009 Å
α	90°
β	90.282 ± 0.005°
γ	90°
Cell volume	1845.1 ± 0.9 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0629
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.003
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179731 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/27.	7002742.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7002742.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7002742.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7002742.cif