Crystallography Open Database

Information card for entry 4313785

Preview

Coordinates	4313785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 I3 Ir2 O6.5 S2 Ti
Calculated formula	C15 H12 I3 Ir2 O6.5 S2 Ti
Title of publication	Stereoselective Oxidative Additions of Iodoalkanes and Activated Alkynes to a Sulfido-Bridged Heterotrinuclear Early-Late (TiIr2) Complex
Authors of publication	Miguel A. Casado; Jesús J. Pérez-Torrente; Miguel A. Ciriano; Isabel T. Dobrinovitch; Fernando J. Lahoz; Luis A. Oro
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3956 - 3964
a	11.423 ± 0.0008 Å
b	16.7818 ± 0.0012 Å
c	13.6965 ± 0.001 Å
α	90°
β	109.493 ± 0.001°
γ	90°
Cell volume	2475.1 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0742
Weighted residual factors for all reflections included in the refinement	0.0756
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4313785.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313785.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313785.cif
6854	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313785 via cif-deposit CGI script.	4313785.cif