Crystallography Open Database

Information card for entry 2105762

Preview

Coordinates	2105762.cif
Original IUCr paper	HTML

Structure parameters

Formula	C34 H36 N6 Ni O8 S2
Calculated formula	C34 H36 N6 Ni O8 S2
Title of publication	Towards the chemical control of molecular packing: syntheses and crystal structures of three <i>trans</i>-[Ni<i>L</i>~4~(NCS)~2~] complexes
Authors of publication	Soliman, Saied M.; Elzawy, Zahia B.; Abu-Youssef, Morsy A. M.; Albering, Jörg; Gatterer, Karl; Öhrström, Lars; Kettle, Sidney F. A.
Journal of publication	Acta Crystallographica Section B
Year of publication	2014
Journal volume	70
Journal issue	1
Pages of publication	115 - 125
a	11.8719 ± 0.0004 Å
b	14.1629 ± 0.0005 Å
c	21.9663 ± 0.0007 Å
α	90°
β	95.342 ± 0.001°
γ	90°
Cell volume	3677.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0396
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0671
Weighted residual factors for all reflections included in the refinement	0.072
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
176768 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105762.cif
104722	2014-03-11	cif/ hkl/ Adding structures of 2105762, 2105763, 2105764 via cif-deposit CGI script.	2105762.cif