Crystallography Open Database

Information card for entry 4310112

Preview

Coordinates	4310112.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H35 B Cl2 F4 Ir N O2 P2
Calculated formula	C41 H35 B Cl2 F4 Ir N O2 P2
SMILES	[IrH]12([P](c3ccccc3)(c3ccccc3)c3c(cccc3)C=1O)([P](c1ccccc1)(c1ccccc1)c1c(cccc1)C2=O)[N]#CC.C(Cl)Cl.[B](F)(F)(F)[F-]
Title of publication	Novel Hydridoirida-β-diketones Containing Small Molecules, CO, or Ethylene: Their Behavior in Coordinating Solvents Such as Dimethylsulfoxide or Acetonitrile
Authors of publication	Francisco Acha; María A. Garralda; Lourdes Ibarlucea; Elena Pinilla; M. Rosario Torres
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	9084 - 9091
a	9.8373 ± 0.0007 Å
b	13.1332 ± 0.0009 Å
c	16.7523 ± 0.0011 Å
α	98.297 ± 0.001°
β	103.212 ± 0.001°
γ	102.556 ± 0.001°
Cell volume	2013.3 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	9
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0761
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.908
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
179140 (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 4/31/01.	4310112.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310112.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310112.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	4310112.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310112.cif