Crystallography Open Database

Information card for entry 7712531

Preview

Coordinates	7712531.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 Cl N6 O3 Re
Calculated formula	C21 H16 Cl N6 O3 Re
SMILES	[Re]1(Cl)([n]2nc(n(c2c2[n]1nc(n2c1ccccc1)C)c1ccccc1)C)(C#[O])(C#[O])C#[O]
Title of publication	Using a diphenyl-bi-(1,2,4-triazole) tricarbonylrhenium(I) complex with intramolecular π-π stacking interaction for efficient solid-state luminescence enhancement.
Authors of publication	Poirot, Alexandre; Vanucci-Bacqué, Corinne; Delavaux-Nicot, Béatrice; Meslien, Clarisse; Saffon-Merceron, Nathalie; Serpentini, Charles-Louis; Bedos-Belval, Florence; Benoist, Eric; Fery-Forgues, Suzanne
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2023
Journal volume	52
Journal issue	17
Pages of publication	5453 - 5465
a	8.3018 ± 0.0005 Å
b	22.7231 ± 0.001 Å
c	11.6873 ± 0.0007 Å
α	90°
β	99.998 ± 0.002°
γ	90°
Cell volume	2171.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0424
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
283282 (current)	2023-05-05	cif/ Updating files of 7712530, 7712531 Original log message: Adding full bibliography for 7712530--7712531.cif.	7712531.cif
282621	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	7712531.cif
281717	2023-03-08	cif/ Adding structures of 7712530, 7712531 via cif-deposit CGI script.	7712531.cif