Crystallography Open Database

Information card for entry 4060582

Preview

Coordinates	4060582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H45 B Ir N7 O3
Calculated formula	C35 H45 B Ir N7 O3
SMILES	Cc1cc(C)[n]2[Ir]345(c6c(C(C(C(C)=[N]3c3ccc(cc3)OC)=C)O4)cccc6)[n]3c(cc(C)n3[BH](n12)n1c(C)cc(C)[n]51)C.C(C)O
Title of publication	Synthesis of η^4^:π^2^-Exocyclic-Diene Iridium(I) Complexes Derived from 1,3-Oxazolidin-2-ones and Their Transformation into Iridium(III) Derivatives by Reaction with a Phosphine and with Aldehydes
Authors of publication	Salazar, Verónica; Suárez-Castillo, Oscar R.; Padilla, Rosa; Macías Pulido, Juan Carlos; Méndez-Rojas, Miguel Ángel; Tamariz, Joaquín; Benavides, Adriana
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	1
Pages of publication	172 - 176
a	9.707 ± 0.007 Å
b	26.84 ± 0.03 Å
c	14.283 ± 0.007 Å
α	90°
β	107.93 ± 0.02°
γ	90°
Cell volume	3540 ± 5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0509
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0782
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4060582.cif
133957	2015-03-16	cif/4/06/ (antanas@echidna.ibt.lt) Merging CIFs 4060581, 4060582 with their original CIFs and updating their bibliography.	4060582.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060582.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.	4060582.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	4060582.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	4060582.cif
760	2009-06-18	cif/4/: Fixing duplicate _symmetry_space_group_name_H-M tag in the 4060582.cif entry (the second instance was in fact Hall symbol).	4060582.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	4060582.cif
14	2008-01-13	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060582.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	4060582.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	4060582.cif