Crystallography Open Database

Information card for entry 7019861

7019860 << 7019861 >> 7019862

Preview

Coordinates	7019861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H41 Br Cl2 N2 Ni
Calculated formula	C33 H41 Br Cl2 N2 Ni
SMILES	[Ni]12(c3c(C=[N]1c1c(C(C)C)cccc1C(C)C)cccc3C=[N]2c1c(cccc1C(C)C)C(C)C)Br.ClCCl
Title of publication	Ni(ii) and Fe(ii) complexes based on bis(imino)aryl pincer ligands: synthesis, structural characterization and catalytic activities.
Authors of publication	Zhang, Jingshun; Gao, Wei; Lang, Xiaomei; Wu, Qiaolin; Zhang, Lei; Mu, Ying
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	32
Pages of publication	9639 - 9645
a	11.756 ± 0.005 Å
b	21.816 ± 0.011 Å
c	12.863 ± 0.007 Å
α	90°
β	93.458 ± 0.019°
γ	90°
Cell volume	3293 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179902 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/98.	7019861.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019861.cif
64332	2012-08-12	cif/ Adding structures of 7019859, 7019860, 7019861, 7019862, 7019863 via cif-deposit CGI script.	7019861.cif