Crystallography Open Database

Information card for entry 7113356

Preview

Coordinates	7113356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H74 Ir2 S8
Calculated formula	C60 H74 Ir2 S8
SMILES	[S]1[Ir]23456(Sc7c8[S]6c6c1c(cc(c6)C(C)(C)C)Sc1c6S[Ir]9%10%11%12%13(Sc%14c(cc(cc%14[S]9c6cc(c1)C(C)(C)C)C(C)(C)C)Sc7cc(c8)C(C)(C)C)[c]1([c]%10([c]%11([c]%12([c]%131C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
Title of publication	Syntheses and structures of mono-, di- and tetranuclear rhodium or iridium complexes of thiacalix[4]arene derivatives.
Authors of publication	Hirata, Kenji; Suzuki, Toshiaki; Noya, Ai; Takei, Izuru; Hidai, Masanobu
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2005
Journal issue	29
Pages of publication	3718 - 3720
a	11.019 ± 0.004 Å
b	12.333 ± 0.005 Å
c	13.359 ± 0.004 Å
α	67.486 ± 0.012°
β	65.784 ± 0.013°
γ	81.55 ± 0.02°
Cell volume	1529.4 ± 1 Å³
Cell temperature	293.1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.049
Weighted residual factors for all reflections included in the refinement	0.129
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7113356.cif
114305	2014-05-23	cif/ Adding structures of 7113355, 7113356, 7113357, 7113358 via cif-deposit CGI script.	7113356.cif