Crystallography Open Database

Information card for entry 4317077

Preview

Coordinates	4317077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H41 F3 Ir N O4 P2 S Si
Calculated formula	C34 H41 F3 Ir N O4 P2 S Si
SMILES	[IrH2]12([P](CCC[Si]([OH]2)(C)CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[N]#CC.S(=O)(=O)([O-])C(F)(F)F
Title of publication	Addition of Water Across Si-Ir Bonds in Iridium Complexes with κ-P,P,Si(biPSi) Pincer Ligands
Authors of publication	Alba García-Camprubí; Marta Martín; Eduardo Sola
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10649 - 10657
a	10.8199 ± 0.0005 Å
b	10.1125 ± 0.0005 Å
c	32.947 ± 0.0016 Å
α	90°
β	90.842 ± 0.001°
γ	90°
Cell volume	3604.5 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	9
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	0.0481
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0448
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
179250 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/70.	4317077.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317077.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317077.cif
10589	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317077 via cif-deposit CGI script.	4317077.cif