Crystallography Open Database

Information card for entry 7112417

Preview

Coordinates	7112417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C150 H162 B12 Ba4 O P12
Calculated formula	C150 H162 B12 Ba4 O P12
SMILES	[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[O]([Ba])([Ba])([Ba])[Ba].[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C=P([BH3])(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[BH3][P](C([BH3])P(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Formation of a Ph2PCH(BH3)P(BH3)Ph2 ligand via formal 1,2-borane migration.
Authors of publication	Langer, Jens; Pálfi, Villö K; Görls, Helmar; Reiher, Markus; Westerhausen, Matthias
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2013
Journal volume	49
Journal issue	11
Pages of publication	1121 - 1123
a	24.6465 ± 0.0008 Å
b	24.6465 ± 0.0009 Å
c	35.3753 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	18609.8 ± 1.1 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	6
Space group number	165
Hermann-Mauguin space group symbol	P -3 c 1
Hall space group symbol	-P 3 2"c
Residual factor for all reflections	0.1445
Residual factor for significantly intense reflections	0.0746
Weighted residual factors for significantly intense reflections	0.2023
Weighted residual factors for all reflections included in the refinement	0.2311
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	7108816
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180238 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/24.	7112417.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7112417.cif
111965	2014-04-28	cif/ (saulius@koala.ibt.lt) Merging information from the recently deposited Chem. Comm. duplicates into the original files, and marking the new files as duplicated. The reason why the duplicates were overlooked was the changed publication year, and missing DOIs in the older entries. Since now DOIs are always recorded, this problem should not arise in the future. The command to update COD files was: grep '^7' cod-title-duplicates-single-year-diff.lst \ \| xargs -i sh -c ' OLDID=$(echo {}\|awk "{print \$1}"); MAIN=$(echo $OLDID \| codid2file); NEWID=$(echo {}\|awk "{print \$2}"); DUPL=$(echo $NEWID \| codid2file); echo === {} ===; sed "s/data_${NEWID}/data_${OLDID}/" ${DUPL} \ \| cif_merge \ --override-tag _journal_name_full,_journal_year \ ${MAIN} - \ \| cif_filter --add-cif-header ${MAIN} \ \| sponge ${MAIN}; echo "_cod_duplicate_entry $OLDID" >> ${DUPL}' The 'cod-title-duplicates-single-year-diff.lst' file was produced from the previous COD database version by the followinf command: mysql -NB -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on (d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and abs(cast(d2.year as signed)-cast(d1.year as signed)) = 1 and d1.duplicateof is null and d1.duplicateof is null and d1.year >= 1970' (The last 'd1.duplicateof is null' is actually a mistake, it should have been 'd2.duplicateof is null', but the result should at this point be the same...).	7112417.cif
110070	2014-04-18	cif/ Adding structures of 7112416, 7112417 via cif-deposit CGI script.	7112417.cif