Crystallography Open Database

Information card for entry 4328476

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Coordinates	4328476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H114 Cl20 N12 S13 Zn14
Calculated formula	C45 H114 Cl20 N12 S13 Zn14
SMILES	[Zn]12([S]3[Zn]45[S]6[Zn]7([S]8[Zn]9%10[S]%11[Zn]%12([S]%13[Zn]%14([S]1[Zn]6%11Cl)[S]1[Zn]6([S]%11[Zn]%15%16[S]%17[Zn]%18([S]9[Zn]%13%11S5%10%14%16[Zn]8%17[S]4[Zn]4([S]%15[Zn]31Cl)[N](C)(C)CC[N]4(C)C)[N](C)(C)CC[N]%18(C)C)[N](C)(C)CC[N]6(C)C)[N](C)(C)CC[N]%12(C)C)[N](C)(C)CC[N]7(C)C)[N](C)(C)CC[N]2(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
Title of publication	Zinc Chalcogenolate Complexes as Precursors to ZnE and Mn/ZnE (E = S, Se) Clusters
Authors of publication	Chhatra B. Khadka; Andreas Eichhöfer; Florian Weigend; John F. Corrigan
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2747 - 2756
a	13.461 ± 0.0019 Å
b	13.711 ± 0.0019 Å
c	28.542 ± 0.004 Å
α	100 ± 0.006°
β	93.06 ± 0.007°
γ	93.71 ± 0.008°
Cell volume	5165.7 ± 1.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0641
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1051
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328476.cif
77454	2013-03-28	cif/ Adding structures of 4328476 via cif-deposit CGI script.	4328476.cif