Crystallography Open Database

Information card for entry 7712450

Preview

Coordinates	7712450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H25 F3 N Ni O4 P S
Calculated formula	C16 H25 F3 N Ni O4 P S
SMILES	[Ni]12([P](Oc3c2c(ccc3)C[N]1(C)C)(C(C)C)C(C)C)OS(=O)(=O)C(F)(F)F
Title of publication	Synthesis and catalytic performance of nickel phosphinite pincer complexes in deoxygenative hydroboration of amides
Authors of publication	Adilkhanova, Aziza; Frolova, Valeriya F.; Yessengazin, Azamat; Öztopçu, Özgür; Gudun, Kristina A.; Segizbayev, Medet; Matsokin, Nikita A.; Dmitrienko, Anton; Pilkington, Melanie; Khalimon, Andrey Y.
Journal of publication	Dalton Transactions
Year of publication	2023
Journal volume	52
Journal issue	9
Pages of publication	2872 - 2886
a	7.805 ± 0.0002 Å
b	9.9384 ± 0.0003 Å
c	26.7534 ± 0.0008 Å
α	90°
β	96.542 ± 0.001°
γ	90°
Cell volume	2061.73 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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	7712450.cif
281197	2023-03-01	cif/ Adding structures of 7712446, 7712447, 7712448, 7712449, 7712450, 7712451, 7712452 via cif-deposit CGI script.	7712450.cif