Crystallography Open Database

Information card for entry 4319945

4319944 << 4319945 >> 4319946

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Coordinates	4319945.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H31 B9 O2 P2
Calculated formula	C26 H31 B9 O2 P2
SMILES	[OH+]=P([C]123[BH]456[BH]789[BH]%10%115[BH]57%12[BH]%10%139[BH]268[BH]1%10[BH]25%13[H][BH]%10%122[C]34%11P(c1ccccc1)(c1ccccc1)=O)(c1ccccc1)c1ccccc1
Title of publication	Proton Mediated Partial Degradation of Closo-dicarbaboranes
Authors of publication	C. Viñas; R. Núñez; I. Rojo; F. Teixidor; R. Kivekäs; R. Sillanpää
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	3259 - 3260
a	11.638 ± 0.003 Å
b	13.124 ± 0.003 Å
c	11.48 ± 0.003 Å
α	108.66 ± 0.02°
β	110.25 ± 0.02°
γ	103.25 ± 0.02°
Cell volume	1440.1 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1506
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.111
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179279 (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 4/31/99.	4319945.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.	4319945.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4319945.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319945.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319945.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' ) &	4319945.cif
16750	2011-03-26	../uploads/cif-deposit/cod/cif Adding structures of 4319945 via cif-deposit CGI script.	4319945.cif