Crystallography Open Database

Information card for entry 4078338

Preview

Coordinates	4078338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31.5 H21 B F10 Si
Calculated formula	C31.5 H19.5 B F10 Si
Title of publication	Synthesis of Cyclopentadienyl-, Indenyl-, and Fluorenylbis(pentafluorophenyl)boranes as Ligands in Titanium and Zirconium Half-Sandwich Complexes. The Crystal Structures of C13H9B(C6F5)2·t-BuNH2, C13H8SiMe3B(C6F5)2, and {η5-C5H4B(C6F5)2}TiCl3
Authors of publication	Duchateau, Robbert; Lancaster, Simon J.; Thornton-Pett, Mark; Bochmann, Manfred
Journal of publication	Organometallics
Year of publication	1997
Journal volume	16
Journal issue	23
Pages of publication	4995
a	7.8748 ± 0.0008 Å
b	8.6936 ± 0.0009 Å
c	20.896 ± 0.002 Å
α	96.057 ± 0.01°
β	98.008 ± 0.01°
γ	98.856 ± 0.009°
Cell volume	1387.9 ± 0.2 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 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	0.06
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for all reflections	0.1448
Weighted residual factors for significantly intense reflections	0.1425
Goodness-of-fit parameter for all reflections	1.095
Goodness-of-fit parameter for significantly intense reflections	1.113
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Duplicate of	4078337
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4078338.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.	4078338.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4078338.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -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 (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(echo {} \| awk "{print \$1}" \| codid2file); F2=$(echo {} \| awk "{print \$2}"\| codid2file); true echo === {} ===; if diff -q <(cif2ref $F1) <(cif2ref $F2) >& /dev/null; then CODID=$(echo {} \| awk "{print \$1}"); echo $CODID is the main entry for $F2; echo "_cod_duplicate_entry $CODID" >> $F2; fi' The localhost `cod` database's table `data` was loaded with the last night's COD `data` dump.	4078338.cif
61040	2012-06-20	cif/ Adding structures of 4078336, 4078337, 4078338, 4078339 via cif-deposit CGI script.	4078338.cif