Crystallography Open Database

Information card for entry 4132902

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Coordinates	4132902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H3 Fe12 In48 N0 O15 S93
Calculated formula	C9 H3 Fe12 In48 O15 S93
SMILES	c1(cc(cc(c1)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7([S][In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7(S[In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13)C(=O)O[In]12S[In]34[S]5[Fe]67S89[Fe]%10%11[S]%12[In]%13%14[S]7[In]7%15S[In]([OH2])(S%13)S[In]%13%12S[In]%12%16[S]%17[Fe]9([S]([In]5(S1)S7)[In]1([S]3[Fe]38[S]5[In]7(S[In]8([OH2])S[In]([S]6[In]5(S4)S8)([S]%107)S%14)S[In]4(S[In]([OH2])(S%12)S[In]%17(S1)[S]34)[S]%11%16)S2)[S]%15%13
Title of publication	The Largest Supertetrahedral Oxychalcogenide Nanocluster and Its Unique Assembly.
Authors of publication	Yang, Huajun; Zhang, Jiaxu; Luo, Min; Wang, Wei; Lin, Haiping; Li, Youyong; Li, Dongsheng; Feng, Pingyun; Wu, Tao
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	36
Pages of publication	11189 - 11192
a	37.421 ± 0.003 Å
b	37.421 ± 0.003 Å
c	20.6962 ± 0.0017 Å
α	90°
β	90°
γ	120°
Cell volume	25099 ± 4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0792
Weighted residual factors for significantly intense reflections	0.2103
Weighted residual factors for all reflections included in the refinement	0.2286
Goodness-of-fit parameter for all reflections included in the refinement	1.156
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
242777 (current)	2019-11-26	cif/ Adding structures of 4132902 via cif-deposit CGI script.	4132902.cif