Crystallography Open Database

Information card for entry 4337595

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Coordinates	4337595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H48 N6 Ni2 O8 S2 Zn
Calculated formula	C40 H48 N6 Ni2 O8 S2 Zn
SMILES	[Ni]123([O]4[Zn]5([O]6[Ni]78(N=C=S)([O]5c5ccccc5C=[N]8CCC[N]7=Cc5ccccc56)[OH]C)[O]1c1ccccc1C=[N]2CCC[N]3=Cc1ccccc14)(N=C=S)[OH]C.OC.OC
Title of publication	Isolation of two different Ni2Zn complexes with an unprecedented cocrystal formed by one of them and a "coordination positional isomer" of the other.
Authors of publication	Das, Lakshmi Kanta; Biswas, Apurba; Gómez-García, Carlos J; Drew, Michael G. B.; Ghosh, Ashutosh
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	1
Pages of publication	434 - 445
a	12.162 ± 0.005 Å
b	16.153 ± 0.007 Å
c	22.493 ± 0.009 Å
α	90°
β	94.635 ± 0.005°
γ	90°
Cell volume	4404 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0717
Weighted residual factors for significantly intense reflections	0.198
Weighted residual factors for all reflections included in the refinement	0.2276
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
179478 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/75.	4337595.cif
106480	2014-03-15	cif/ Adding structures of 4337593, 4337594, 4337595, 4337596 via cif-deposit CGI script.	4337595.cif