Crystallography Open Database

Information card for entry 7051358

Preview

Coordinates	7051358.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H62 B32 Cl2 N4 Se6
Calculated formula	C14 H62 B32 Cl2 N4 Se6
SMILES	[Se]1[C]2345[C]678([Se][B]91[Se][C]1%10%11%12[C]%13%14%15([Se][B]%169[Se][C]9%17%18%19[C]%20%21%22([Se]%16)[BH]%16%239[BH]9%24%17[BH]%17%25%16[BH]%16%269[BH]9%27%17[BH]%17%28%16[BH]%209([BH]%18%21%17[BH]%19%24%26%28)[BH]%22%23%25%27)[BH]9%161[BH]1%17%10[BH]%10%189[BH]9%191[BH]1%20%10[BH]%10%219[BH]%131([BH]%11%14%10[BH]%12%17%19%21)[BH]%15%16%18%20)[BH]192[BH]2%106[BH]6%111[BH]1%122[BH]2%136[BH]6%141[BH]32([BH]476[BH]8%10%12%14)[BH]59%11%13.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[NH2+](C)C.[Cl-].[Cl-]
Title of publication	Diborane(4) compounds incorporating thio- and seleno-carboranyl groups
Authors of publication	Norman, Nicholas C.; Guy Orpen, A.; Quayle, Michael J.; Rice, Craig R.
Journal of publication	New Journal of Chemistry
Year of publication	2000
Journal volume	24
Journal issue	11
Pages of publication	837
a	19.521 ± 0.006 Å
b	21.945 ± 0.005 Å
c	11.965 ± 0.002 Å
α	90°
β	103.803 ± 0.014°
γ	90°
Cell volume	4978 ± 2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1433
Residual factor for significantly intense reflections	0.0674
Weighted residual factors for all reflections	0.1829
Weighted residual factors for significantly intense reflections	0.144
Goodness-of-fit parameter for all reflections	1.019
Goodness-of-fit parameter for significantly intense reflections	1.135
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
180067 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/13.	7051358.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.	7051358.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7051358.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7051358.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7051358.cif
3898	2010-12-09	cif/ Adding the files from the 2004-2000-RSC/ processing directory identified for redeposition. Last page numbers were restored manually from the command line.	7051358.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.	7051358.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.	7051358.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/'	7051358.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7051358.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.	7051358.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)	7051358.cif