Crystallography Open Database

Information card for entry 4300007

Preview

Coordinates	4300007.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	closo-1,7-P2B10Cl10.toluene
Chemical name	2,3,4,5,6,8,9,10,11,12-Decachloro-1,7-diphospha-closo-dodecaborane(10)-toluene
Formula	C7 H8 B10 Cl10 P2
Calculated formula	C7 H8 B10 Cl10 P2
SMILES	Cl[B]1234P567[B]891(Cl)[B]1%105(Cl)[B]5%116(Cl)[B]627(Cl)[B]27%11(Cl)[B]%11%105(Cl)[B]591(Cl)P138[B]462(Cl)[B]7%1151Cl.c1(ccccc1)C
Title of publication	Synthesis of Halogenated Polyhedral Phosphaboranes. Crystal Structure of closo-1,7-P2B10Cl10
Authors of publication	Willi Keller; Gisela Sawitzki; Wolfgang Haubold
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1282 - 1287
a	9.239 ± 0.002 Å
b	16.786 ± 0.003 Å
c	15.739 ± 0.003 Å
α	90°
β	93.25 ± 0.03°
γ	90°
Cell volume	2437 ± 0.8 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
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	0.1276
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for all reflections	0.1812
Weighted residual factors for significantly intense reflections	0.1441
Goodness-of-fit parameter for all reflections	1.088
Goodness-of-fit parameter for significantly intense reflections	1.149
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.	4300007.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4300007.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4300007.cif
19562	2011-05-20	cif/4 Updating CIFs and SQL entries with data downloaded from Issue 6 of Inorg. Chem. 2000	4300007.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.	4300007.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.	4300007.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/'	4300007.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4300007.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.	4300007.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)	4300007.cif