Crystallography Open Database

Information card for entry 7113355

Preview

Coordinates	7113355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H112 Cl12 Ir4 O2 S6
Calculated formula	C84 H112 Cl12 Ir4 O2 S6
SMILES	[S]1[Ir]23456([c]7([c]2([c]3([c]4([c]57C)C)C)C)C)Oc2c3cc(cc2[S]6c2cc(cc([S](c4cc(cc5c4O[Ir]46789([S]5c5cc(cc([S]3[Ir]3%10%11%12([c]%13([c]3([c]%10([c]%11([c]%12%13C)C)C)C)C)(Cl)Cl)c5[S]4)C(C)(C)C)[c]3([c]6([c]7([c]8([c]93C)C)C)C)C)C(C)(C)C)[Ir]3456([c]7([c]3([c]4([c]5([c]67C)C)C)C)C)(Cl)Cl)c12)C(C)(C)C)C(C)(C)C.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
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	34.408 ± 0.005 Å
b	12.624 ± 0.002 Å
c	25.155 ± 0.004 Å
α	90°
β	110.396 ± 0.006°
γ	90°
Cell volume	10241 ± 3 Å³
Cell temperature	293.1 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.162
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	7113355.cif
114305	2014-05-23	cif/ Adding structures of 7113355, 7113356, 7113357, 7113358 via cif-deposit CGI script.	7113355.cif