Crystallography Open Database

Information card for entry 4328472

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Coordinates	4328472.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H114 Cl20 N12 Se13 Zn14
Calculated formula	C45 H114 Cl20 N12 Se13 Zn14
SMILES	[Zn]12(Cl)[Se]3[Zn]45[Se]6[Zn]7(Cl)[Se]([Zn]89[Se]%10[Zn]%11%12[Se]%13[Zn]%14([Se]7[Zn]7%10[N](C)(C)CC[N]7(C)C)[Se]([Zn]7%10[Se]([Zn]([Se]1[Zn]1([Se]47)[N](C)(C)CC[N]1(C)C)([Se]%11[Zn]1([Se]28)[N](C)(C)CC[N]1(C)C)[Se]59%12%14%10)[Zn]1%13[N](C)(C)CC[N]1(C)C)[Zn]16[N](C)(C)CC[N]1(C)C)[Zn]13[N](C)(C)CC[N]1(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	13.5553 ± 0.0002 Å
b	13.7348 ± 0.0002 Å
c	28.9568 ± 0.0004 Å
α	99.474 ± 0.0007°
β	92.715 ± 0.0007°
γ	93.147 ± 0.0008°
Cell volume	5300.89 ± 0.13 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	0.1008
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.1856
Weighted residual factors for all reflections included in the refinement	0.2358
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4328472.cif
77450	2013-03-28	cif/ Adding structures of 4328472 via cif-deposit CGI script.	4328472.cif