Crystallography Open Database

Information card for entry 4321608

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Coordinates	4321608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H88 N14 Ni8 O25.5 S4
Calculated formula	C61 H88 N14 Ni8 O25.5 S4
Title of publication	Synthesis, Structure, and Magnetic Properties of the Low-Symmetry Tetranuclear Cubane-like Nickel Complex [Ni4(pypentO)(pym)(μ3-OH)2(μ-Oac)2(NCS)2(OH2)]
Authors of publication	Juan M. Clemente-Juan; Benoît Chansou; Bruno Donnadieu; Jean-Pierre Tuchagues
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5515 - 5519
a	13.9375 ± 0.0014 Å
b	20.6604 ± 0.0018 Å
c	16.6684 ± 0.0019 Å
α	90°
β	110.619 ± 0.012°
γ	90°
Cell volume	4492.3 ± 0.9 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0491
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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