Crystallography Open Database

Information card for entry 1100870

Preview

Coordinates	1100870.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	fac-[tricarbonyl(2-methoxycarbonylvinyliden(diphenylphosphanylmethyl)diphenylphosphorane)maganese(I)] tetrafluoroborate
Formula	C32 H26 B F4 Mn O5 P2
Calculated formula	C32 H26 B F4 Mn O5 P2
Title of publication	Stepwise Formation of σ-Alkynyl, Vinylidene, and Vinylphosphonium Complexes of Manganese(I)
Authors of publication	Ruiz, J.; Quesada, R.; Vivanco, M.; Castellano, E. E.; Piro, O. E.
Journal of publication	Organometallics
Year of publication	2005
Journal volume	24
Journal issue	10
Pages of publication	2542 - 2545
a	10.2407 ± 0.0002 Å
b	16.6566 ± 0.0004 Å
c	18.3683 ± 0.0004 Å
α	90°
β	95.65 ± 0.001°
γ	90°
Cell volume	3118 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.0472
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0945
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1100870.cif
175022	2016-01-25	cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entries 1100869, 1100870.	1100870.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	1100870.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1100870.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100870.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	1100870.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.	1100870.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	1100870.cif
175	2008-02-24	32 files corrected.	1100870.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	1100870.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100870.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	1100870.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	1100870.cif