Crystallography Open Database

Information card for entry 4063229

Preview

Coordinates	4063229.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cp*2Ir2H3(C4H3NMe)
Formula	C25 H39 Ir2 N
Calculated formula	C25 H36 Ir2 N
Title of publication	Activation of Sulfur- and Nitrogen-Containing Heterocycles by a Dinuclear Iridium Complex
Authors of publication	David A. Vicic; William D. Jones
Journal of publication	Organometallics
Year of publication	1999
Journal volume	18
Pages of publication	134 - 138
a	16.4804 ± 0.0003 Å
b	15.3201 ± 0.0003 Å
c	9.8855 ± 0.0001 Å
α	90°
β	98.69°
γ	90°
Cell volume	2467.23 ± 0.07 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0501
Residual factor for significantly intense reflections	0.041
Weighted residual factors for all reflections	0.0985
Weighted residual factors for significantly intense reflections	0.0939
Goodness-of-fit parameter for all reflections	0.974
Goodness-of-fit parameter for significantly intense reflections	1.007
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
178527 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/32.	4063229.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4063229.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4063229.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4063229.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.	4063229.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.	4063229.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.	4063229.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4063229.cif
20	2008-01-26	Removing white space at the end of all lines from all COD CIF files: in the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\s+\n$/\n/'	4063229.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4063229.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.	4063229.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	4063229.cif