Crystallography Open Database

Information card for entry 7009620

Preview

Coordinates	7009620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H37 Bi O6
Calculated formula	C46 H37 Bi O6
SMILES	[Bi](OC(=O)C(O)(c1ccccc1)c1ccccc1)(OC(=O)C(O)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Characterising secondary bonding interactions within triaryl organoantimony(V) and organobismuth(V) complexes
Authors of publication	Barucki, Hubert; Coles, Simon J.; Costello, James F.; Gelbrich, Thomas; Hursthouse, Michael B.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	14
Pages of publication	2319
a	10.102 ± 0.002 Å
b	20.609 ± 0.004 Å
c	18.706 ± 0.004 Å
α	90°
β	103.59 ± 0.03°
γ	90°
Cell volume	3785.4 ± 1.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0319
Residual factor for significantly intense reflections	0.0267
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	0.751
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
179800 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/96.	7009620.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.	7009620.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009620.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009620.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	7009620.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.	7009620.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009620.cif