Crystallography Open Database

Information card for entry 7052815

Preview

Coordinates	7052815.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H49 N2 O2 P2 Rh
Calculated formula	C33 H49 N2 O2 P2 Rh
SMILES	C(C)(C)(C)[P]1(C(C)(C)C)Oc2c(c3ccccc3)nc(c3ccccc3)c3[n]2[Rh]1(C)[P](C(C)(C)C)(C(C)(C)C)O3
Title of publication	The quest for stable σ-methane complexes: computational and experimental studies
Authors of publication	Walter, Marc D.; White, Peter S.; Schauer, Cynthia K.; Brookhart, Maurice
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	12
Pages of publication	2884
a	11.1771 ± 0.0002 Å
b	12.8681 ± 0.0003 Å
c	23.2854 ± 0.0005 Å
α	90°
β	94.739 ± 0.001°
γ	90°
Cell volume	3337.64 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0244
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0604
Weighted residual factors for all reflections included in the refinement	0.0613
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Duplicate of	7052814
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180082 (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 7/05/28.	7052815.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052815.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.	7052815.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052815.cif
31369	2011-12-13	../uploads/cif-deposit/cod/cif Adding structures of 7052811, 7052812, 7052813, 7052814, 7052815 via cif-deposit CGI script.	7052815.cif