Crystallography Open Database

Information card for entry 4308235

Preview

Coordinates	4308235.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H29 Cu N2 S
Calculated formula	C27 H29 Cu N2 S
Title of publication	Addition of S-H Bonds across Electron-Deficient Olefins Catalyzed by Well-Defined Copper(I) Thiolate Complexes
Authors of publication	Samuel A. Delp; Colleen Munro-Leighton; Laurel A. Goj; Magaly A. Ramírez; T. Brent Gunnoe; Jeffrey L. Petersen; Paul D. Boyle
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2365 - 2367
a	11.502 ± 0.0009 Å
b	13.5067 ± 0.0011 Å
c	15.4858 ± 0.0014 Å
α	90°
β	98.838 ± 0.004°
γ	90°
Cell volume	2377.2 ± 0.3 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
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	0.042
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.05
Goodness-of-fit parameter for all reflections included in the refinement	1.78
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MolybdenumKα
Duplicate of	4308230
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192276 (current)	2017-02-19	cif/4/ (antanas@echidna.ibt.lt) Changing the _atom_site_occupancy data item value from '.' to '1' for all fully occupied atom sites in entries 4020333, 4022067, 4024209, 4024679, 4024681, 4024682, 4025244, 4100722, 4101910, 4303140, 4303141, 4303739, 4305417, 4305418, 4308230, 4308235, 4312548, 4313400, 4313401, 4313402, 4317545, 4317905, 4319035, 4319139, 4319140, 4319141, 4319142, 4321031, 4321032, 4321034, 4321035, 4321036, 4321037, 4321038, 4321902, 4322606, 4322699, 4324063, 4324064, 4324065.	4308235.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4308235.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4308235.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308235.cif
112050	2014-04-29	cod/ (saulius@koala.ibt.lt) Marking 392 files as duplicates of the COD entries (with smaller COD IDs) that had identical title, cell constants and coordinates: mysql -u cod_reader cod -e ' select d1.file, d2.file from data as d1 join data as d2 on ( d1.title = d2.title or d1.title = substr(d2.title,1,length(d2.title)-1) or d2.title = substr(d1.title,1,length(d1.title)-1)) and d1.file < d2.file and d1.a = d2.a and d1.b = d2.b and d1.c = d2.c and d1.vol = d2.vol and (d1.calcformula = d2.calcformula or d1.calcformula is null or d2.calcformula is null) and d1.duplicateof is null and d2.duplicateof is null and d1.optimal is null and d2.optimal is null order by d1.file, d2.file' -NB \ \| xargs -i bash -c ' F1=$(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.	4308235.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308235.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4308235.cif