Crystallography Open Database

Information card for entry 4337593

Preview

Coordinates	4337593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H32 N6 Ni3 O4 S2
Calculated formula	C36 H32 N6 Ni3 O4 S2
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	12.557 ± 0.005 Å
b	9.989 ± 0.005 Å
c	28.118 ± 0.005 Å
α	90°
β	100.49 ± 0.005°
γ	90°
Cell volume	3468 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0713
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0856
Weighted residual factors for all reflections included in the refinement	0.1003
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4337593.cif
106480	2014-03-15	cif/ Adding structures of 4337593, 4337594, 4337595, 4337596 via cif-deposit CGI script.	4337593.cif