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

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