Crystallography Open Database

Information card for entry 1100869

Preview

Coordinates	1100869.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	fac-[(2-methoxycarbonylethynil)tricarbonyl(bis(diphenylphosphanyl)methane) manganese(I)]
Formula	C64 H50 Mn2 O10 P4
Calculated formula	C64 H50 Mn2 O10 P4
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	9.5092 ± 0.0001 Å
b	17.3418 ± 0.0002 Å
c	18.1765 ± 0.0002 Å
α	69.709 ± 0.0005°
β	88.5567 ± 0.0005°
γ	89.6242 ± 0.0005°
Cell volume	2810.52 ± 0.05 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	0.0394
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	1100869.cif
175022	2016-01-25	cif/1/10/ (antanas@echidna.ibt.lt) Updating bibliography for entries 1100869, 1100870.	1100869.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.	1100869.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	1100869.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	1100869.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1100869.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	1100869.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.	1100869.cif
172	2008-02-24	26 files corrected.	1100869.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/'	1100869.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	1100869.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.	1100869.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)	1100869.cif