Crystallography Open Database

Information card for entry 7113357

Preview

Coordinates	7113357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H65 Cl4 Ir O4 S4
Calculated formula	C52 H65 Cl4 Ir O4 S4
SMILES	[Ir]123456([S]7c8c(O1)c(Sc1c(O)c(Sc9c(O)c(Sc%10c(O2)c7cc(c%10)C(C)(C)C)cc(c9)C(C)(C)C)cc(c1)C(C)(C)C)cc(c8)C(C)(C)C)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.ClCCl.ClCCl
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	12.2677 ± 0.0008 Å
b	23.102 ± 0.002 Å
c	19.3996 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5498 ± 0.7 Å³
Cell temperature	293.1 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7113357.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	7113357.cif
114305	2014-05-23	cif/ Adding structures of 7113355, 7113356, 7113357, 7113358 via cif-deposit CGI script.	7113357.cif