Crystallography Open Database

Information card for entry 7103841

Preview

Coordinates	7103841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H33 B Cl4 Cu F4 Mn N2 O4 P2 S2
Calculated formula	C36 H33 B Cl4 Cu F4 Mn N2 O4 P2 S2
SMILES	[Cu]1(SC(=[S]C21[P]([Mn]([P]2(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)N(C)C)[N]#CC.[B](F)(F)(F)[F-].ClCCl.ClCCl
Title of publication	Dithiocarbamyl-substituted diphosphanylmethanide complexes of manganese(I): A new type of ambivalent metalloligands.
Authors of publication	Javier Ruiz; M Rosario Diaz; Santiago Garcia-Granda; Roberto Quesada; Victor Riera
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2003
a	10.3689 ± 0.0001 Å
b	12.91 ± 0.0002 Å
c	16.8117 ± 0.0002 Å
α	101.757 ± 0.001°
β	99.022 ± 0.001°
γ	93.981 ± 0.001°
Cell volume	2163.99 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	11
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0614
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.148
Goodness-of-fit parameter for all reflections included in the refinement	0.999
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
193993 (current)	2017-03-06	cif/7/10/38/ (antanas@echidna.ibt.lt) Replacing data name '_geom_contact_atom_site_label_1' with '_geom_hbond_atom_site_label_A' to match all the other data items within the loop in entries 7103840, 7103841, 7103842.	7103841.cif
193981	2017-03-05	cod/ (antanas@kurmis) Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the cod-tools repository (rev. 5006). The correction was mainly focused on removing misspelt versions of the '_geom_*' data items.	7103841.cif
180141	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/38.	7103841.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7103841.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7103841.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7103841.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7103841.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7103841.cif
823	2009-09-25	cif/ Depositing information from the Chem-Comm-2003_01-17 and J-Org-Chem-2007_13-20 publications.	7103841.cif