Crystallography Open Database

Information card for entry 1568477

Preview

Coordinates	1568477.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N5 Pd
Calculated formula	C17 H15 N5 Pd
SMILES	[Pd]1([n]2c(nccc2)c2n1c1ccccc1n2)([n]1ccccc1)C
Title of publication	Structure and bonding patterns in heterometallic organometallics with linear Ln–Pd–Ln motifs
Authors of publication	Cemortan, Valeriu; Simler, Thomas; Moutet, Jules; Jaoul, Arnaud; Clavaguéra, Carine; Nocton, Grégory
Journal of publication	Chemical Science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2676 - 2685
a	10.4114 ± 0.0014 Å
b	8.5418 ± 0.0011 Å
c	17.017 ± 0.002 Å
α	90°
β	92.924 ± 0.004°
γ	90°
Cell volume	1511.4 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
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	0.0451
Residual factor for significantly intense reflections	0.0274
Weighted residual factors for significantly intense reflections	0.0621
Weighted residual factors for all reflections included in the refinement	0.0682
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71069 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	1568477.cif
282277	2023-04-04	cif/ Updating files of 1568477, 1568478, 1568479, 1568480, 1568481, 1568482 Original log message: Adding full bibliography for 1568477--1568482.cif.	1568477.cif
281051	2023-02-21	cif/ Adding structures of 1568477, 1568478, 1568479, 1568480, 1568481, 1568482 via cif-deposit CGI script.	1568477.cif