Crystallography Open Database

Information card for entry 7112178

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Coordinates	7112178.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	octakis(μ3-hydroxo)-tetrakis(μ2-2,2'-bipyrimidine-N,N',N'',N''') -octakis(μ2-hydroxo)-hexatriacontakis(μ2-pivalato)-tetrakis(pivalato-O,O') -tetrakis(pivalato)-tetrakis(pivalic acid)-dodeca-chromium(III) -dodeca-nickel(II) nonaacetone solvate
Formula	C299 H530 Cr12 N16 Ni12 O121
Calculated formula	C299 H527 Cr12 N16 Ni12 O121
Title of publication	Folded Cr12Co12 and Cr12Ni12 wheels: a sharp increase in nuclearity of heterometallic chromium rings
Authors of publication	Christian Plenk; Thomas Weyhermuller; Eva Rentschler
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	3871
a	39.8265 ± 0.0009 Å
b	26.8781 ± 0.0007 Å
c	43.4526 ± 0.001 Å
α	90°
β	113.919 ± 0.001°
γ	90°
Cell volume	42519.6 ± 1.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2212
Residual factor for significantly intense reflections	0.0872
Weighted residual factors for significantly intense reflections	0.2256
Weighted residual factors for all reflections included in the refinement	0.304
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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