Crystallography Open Database

Information card for entry 1516874

Preview

Coordinates	1516874.cif

Structure parameters

Formula	C9 H21 K N2 Ni O10
Calculated formula	C9 H21 K N2 Ni O10
Title of publication	Crystal structure, configurational and density functional theory analysis of nickel(II) complexes with pentadentate 1,3-pd3a-type ligands
Authors of publication	Svetlana Belosevic; Marina Cendic; Maja Djukic; Miorad Vasojevic; Auke Meetsma; Zoran D. Matovic
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	146 - 153
a	7.2681 ± 0.0005 Å
b	7.9578 ± 0.0006 Å
c	15.377 ± 0.001 Å
α	86.982 ± 0.001°
β	78.64 ± 0.001°
γ	63.532 ± 0.001°
Cell volume	779.93 ± 0.09 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 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	0.0256
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0626
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516874.cif
119569	2014-07-07	cif/ Adding structures of 1516874 via cif-deposit CGI script.	1516874.cif