Crystallography Open Database

Information card for entry 7026610

Preview

Coordinates	7026610.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H52 Cl2 N22 Ni4 O12
Calculated formula	C44 H46 Cl2 N22 Ni4 O12
SMILES	c12cccc[n]1[Ni]13NC4=[N]5[O]3[Ni]3(O[N]1=C2N)([n]1c(cccc1)C1=[N]3[O]2[Ni]5([n]3c4cccc3)([n]3cn(cc3)C)([n]3cn(cc3)C)O[N]3=C(c4cccc[n]4[Ni]23N1)N)([n]1cn(cc1)C)[n]1cn(cc1)C.[O-]Cl(=O)(=O)=O.C(#N)C.[O-]Cl(=O)(=O)=O.CC#N
Title of publication	Ferromagnetic coupling in oximato-bridged multi-decker Ni(II) clusters.
Authors of publication	Kou, Hui-Zhong; An, Guang-Yu; Ji, Cong-Min; Wang, Bing-Wu; Cui, Ai-Li
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	40
Pages of publication	9604 - 9610
a	10.306 ± 0.002 Å
b	11.476 ± 0.002 Å
c	12.802 ± 0.003 Å
α	90.84 ± 0.03°
β	103.82 ± 0.03°
γ	105.62 ± 0.03°
Cell volume	1410.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0473
Residual factor for significantly intense reflections	0.0381
Weighted residual factors for significantly intense reflections	0.1091
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
179972 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/66.	7026610.cif
93543	2014-01-13	cif/ Adding structures of 7026607, 7026608, 7026609, 7026610, 7026611, 7026612, 7026613 via cif-deposit CGI script.	7026610.cif