Crystallography Open Database

Information card for entry 4300022

Preview

Coordinates	4300022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H41 B N6 P Rh
Calculated formula	C23 H41 B N6 P Rh
SMILES	[Rh]123([CH2]=[CH2]1)([P](CC)(CC)CC)[n]1[n]([BH]([n]4[n]2c(cc4C)C)[n]2[n]3c(cc2C)C)c(cc1C)C
Title of publication	Substitution and Hydrogenation Reactions on Rhodium(I)-Ethylene Complexes of the Hydrotris(pyrazolyl)borate Ligands Tp' (Tp' = Tp, TpMe2)
Authors of publication	M. Carmen Nicasio; Margarita Paneque; Pedro J. Pérez; Antonio Pizarro; Manuel L. Poveda; Luis Rey; Sabine Sirol; Soraya Taboada; Marianela Trujillo; Angeles Monge; Caridad Ruiz; Ernesto Carmona
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	180 - 188
a	19.6385 ± 0.0012 Å
b	16.3298 ± 0.001 Å
c	19.3328 ± 0.0012 Å
α	90°
β	118.908 ± 0.001°
γ	90°
Cell volume	5427.4 ± 0.6 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1311
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for all reflections	0.1366
Weighted residual factors for significantly intense reflections	0.1151
Goodness-of-fit parameter for all reflections	0.898
Goodness-of-fit parameter for significantly intense reflections	1.071
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
134621 (current)	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.	4300022.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300022.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300022.cif
19539	2011-05-18	cif/4 Updating some structures with data taken from Inorg. Chem. 2000. SQL tables also updated.	4300022.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.	4300022.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.	4300022.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.	4300022.cif
100	2008-02-07	21 files corrected.	4300022.cif
23	2008-01-27	Removed characters with the high-bit set from all COD CIF files, using the following commands: ff \*.cif \ \| xargs -n1 perl -ne 'print $ARGV,"\n" and last if /[\177-\377]/' \ \| tee have-high-bit-chars.lst cat have-high-bit-chars.lst \ \| xargs -t -n1 -iI sh -c 'iconv -f latin1 I \ \| utf8-to-cif \ \| perl -pe "s//\\\\/g" \ \| fold -w 79 -s > I.tmp; mv I.tmp I' Afterwards, some file were corrected manually, to remove one remaining \177 character, and to fix single-quoted lines that became too long and were folded.	4300022.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/'	4300022.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300022.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.	4300022.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)	4300022.cif