Crystallography Open Database

Information card for entry 7712558

Preview

Coordinates	7712558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 Cl Co N4 O4
Calculated formula	C20 H24 Cl Co N4 O4
SMILES	C1(=O)[C@@H]2CCC[NH]2[Co]23([NH]4[C@H](C(=O)O3)CCC4)([n]3ccccc3c3cccc[n]23)O1.[Cl-]
Title of publication	Cobalt complexes with α-amino acid ligands catalyze the incorporation of CO2 into cyclic carbonates
Authors of publication	Castro-Ruiz, Andrés; Grefe, Lea; Mejía, Esteban; Suman, Sigridur G.
Journal of publication	Dalton Transactions
Year of publication	2023
Journal volume	52
Journal issue	13
Pages of publication	4186 - 4199
a	8.3459 ± 0.0006 Å
b	12.9372 ± 0.0009 Å
c	19.0279 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2054.5 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.077
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
282621 (current)	2023-04-13	cod/ (saulius@tasmanijos-velnias) Fixing incorrectly parsed author names: codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; if ! [ -f $MRK ]; then ( set -x; crossref-get-biblio --doi $DOI > $MRK ) fi; head -v $MRK' codslave 'select file from data where authors like "%\|%"' -NB \| codid2file \| xargs -i sh -c 'DOI=$(awk "/^_journal_paper_doi/ {print \$2}" {}); MRK=$(basename $DOI).mrk; set -x; cif_filter --use-all-datablocks --biblio $MRK --fold-title --add-cif-header {} {} \| sponge {}' Commands and program versions: saulius@tasmanijos-velnias restore-biblio/ $ type codslave codslave is aliased to `mysql -u cod_reader -h sql.crystallography.net cod -e' saulius@tasmanijos-velnias restore-biblio/ $ type codid2file codid2file is /home/saulius/scripts/codid2file saulius@tasmanijos-velnias restore-biblio/ $ type cif_filter cif_filter is hashed (/usr/bin/cif_filter) saulius@tasmanijos-velnias restore-biblio/ $ cif_filter --version cod-tools version 2.10	7712558.cif
281783	2023-03-10	cif/ Adding structures of 7712558 via cif-deposit CGI script.	7712558.cif