Crystallography Open Database

Information card for entry 4100994

Preview

Coordinates	4100994.cif

Structure parameters

Formula	C27 H38 Ga Rh
Calculated formula	C27 H38 Ga Rh
SMILES	[Rh]12345678([c]9([c]4([c]3([c]2([c]19C)C)C)C)c1ccccc1)[c]1([c]5([c]6([Ga](C)(C)C)[c]7([c]81C)C)C)C
Title of publication	Mechanistic Insights into an Unprecedented C-C Bond...
Authors of publication	Thomas Cadenbach; Christian Gemel; Rochus Schmid; Roland Fischer
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
a	9.086 ± 0.002 Å
b	18.853 ± 0.005 Å
c	28.918 ± 0.011 Å
α	90°
β	94.18 ± 0.03°
γ	90°
Cell volume	4940 ± 3 Å³
Cell temperature	101 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Duplicate of	4100993
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178755 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/09.	4100994.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.	4100994.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4100994.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.	4100994.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.	4100994.cif
725	2009-05-14	cif/: Fixing the misspelled _atom_site_symetry_multiplicity tag: saulius@delfinas checks/ > pwd /home/saulius/struct/cod/cif/checks saulius@delfinas checks/ > find ../[2-9]/ -name \*.cif \ \| xargs grep -l _atom_site_symetry_multiplicity \ \| xargs -n1 -t \ perl -i -pe 's/_atom_site_symetry_multiplicity/_atom_site_symmetry_multiplicity/'	4100994.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/'	4100994.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4100994.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.	4100994.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)	4100994.cif