Crystallography Open Database

Information card for entry 1568035

Preview

Coordinates	1568035.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H68 Br6 Mn5 O22
Calculated formula	C44 H68 Br6 Mn5 O22
SMILES	C(#[O])[Mn]12(C#[O])([Br][Mn](C#[O])(C#[O])([Br]1)([Br]2)C#[O])C#[O].C1CCC[O]1[Mn]([OH2])([O]1CCCC1)([OH2])([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.C(#[O])[Mn]12(C#[O])(C#[O])[Br][Mn](C#[O])(C#[O])([Br]1)([Br]2)C#[O].C1CCCO1.C1CCCO1
Title of publication	Selective oxidation of silanes into silanols with water using [MnBr(CO)<sub>5</sub>] as a precatalyst.
Authors of publication	Antico, Emanuele; Leutzsch, Markus; Wessel, Niklas; Weyhermüller, Thomas; Werlé, Christophe; Leitner, Walter
Journal of publication	Chemical science
Year of publication	2022
Journal volume	14
Journal issue	1
Pages of publication	54 - 60
a	10.965 ± 0.0007 Å
b	11.6978 ± 0.0007 Å
c	13.6443 ± 0.0009 Å
α	111.74 ± 0.003°
β	101.903 ± 0.003°
γ	90.098 ± 0.003°
Cell volume	1584.79 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1428
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
283152 (current)	2023-05-05	cif/ Updating files of 1568035, 1568036, 1568037 Original log message: Adding full bibliography for 1568035--1568037.cif.	1568035.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	1568035.cif
281342	2023-03-04	cif/ Updating files of 1568035, 1568036, 1568037 Original log message: Adding full bibliography for 1568035--1568037.cif.	1568035.cif
279671	2022-12-02	cif/ Adding structures of 1568035, 1568036, 1568037 via cif-deposit CGI script.	1568035.cif