Crystallography Open Database

Information card for entry 4308509

Preview

Coordinates	4308509.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H82 Cl2 N17 Na Ni4 O15 S4
Calculated formula	C50 H82 Cl2 N17 Na Ni4 O15 S4
SMILES	c12cc3C[N]4(CC[S]([Ni]5674[n]3n1[Ni]134([N](C2)(CC[S]1CC)C)OC(=[O][Ni]1289[N]3=N#[N]5[Ni]35([N]6=N#[N][Na]([N]#N=[N]41)([O]=C(C)C)([O]=C(C)C)[OH2])([n]1c(C[N]3(C)CC[S]5CC)cc(C[N]8(C)CC[S]9CC)n21)[O]=C(c1ccccc1)O7)c1ccccc1)CC)C.O=Cl(=O)(=O)[O-].O=Cl(=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	11.3935 ± 0.0007 Å
b	14.8784 ± 0.0009 Å
c	21.4752 ± 0.0013 Å
α	92.192 ± 0.001°
β	91.54 ± 0.001°
γ	107.582 ± 0.001°
Cell volume	3465 ± 0.4 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0865
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.0956
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

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