Crystallography Open Database

Information card for entry 7112177

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Coordinates	7112177.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-cobalt(II) tridecaacetone solvate
Formula	C311 H554 Co12 Cr12 N16 O125
Calculated formula	C311 H554 Co12 Cr12 N16 O125
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	39.679 ± 0.004 Å
b	26.582 ± 0.003 Å
c	43.235 ± 0.005 Å
α	90°
β	114.472 ± 0.005°
γ	90°
Cell volume	41505 ± 8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1277
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for significantly intense reflections	0.2222
Weighted residual factors for all reflections included in the refinement	0.2474
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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