Crystallography Open Database

Information card for entry 4308511

Preview

Coordinates	4308511.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H142 Cl N11 Ni4 O12 S8
Calculated formula	C86 H142 Cl N11 Ni4 O12 S8
SMILES	[Ni]12345[S](CC[N]4(Cc4n3[n]3[Ni]678([S](CC[N]7(Cc3c4)CCSCC)CC)[O]=C(O[Ni]347([S](CC[N]4(Cc4[n]3n3[Ni]9([S](CC[N]9(Cc3c4)CCSCC)CC)([O]=C(O1)C13CC4CC(C1)CC(C3)C4)([O]=C(O2)C12CC3CC(C1)CC(C2)C3)[N]5=N#[N]87)CCSCC)CC)OC(=[O]6)C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3)CCSCC)CC.Cl(=O)(=O)(=O)[O-]
Title of publication	Structural Variety and Magnetic Properties of Tetranuclear Nickel(II) Complexes with a Central μ4-Azide
Authors of publication	Serhiy Demeshko; Guido Leibeling; Walter Maringgele; Franc Meyer; Christopher Mennerich; Hans-Henning Klauss; Hans Pritzkow
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	519 - 528
a	16.391 ± 0.002 Å
b	16.515 ± 0.002 Å
c	18.416 ± 0.002 Å
α	90°
β	103.902 ± 0.002°
γ	90°
Cell volume	4839.1 ± 1 Å³
Cell temperature	106 ± 2 K
Ambient diffraction temperature	106 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0742
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1346
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308511.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308511.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308511.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4308511.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308511.cif