Crystallography Open Database

Information card for entry 4060227

Preview

Coordinates	4060227.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	fac-[1,2-dimethoxycarbonylvinylbis(diphenylphosphanyl)methanide tricarbonyl tertbutylisocyanide manganese(I)]hydrate
Formula	C39 H36.64 Mn N O7.32 P2
Calculated formula	C39 H36 Mn N O7.322 P2
Title of publication	Metal-Assisted Regio- and Stereospecific Insertion of Alkynes into a C-H Bond, Leading to Functionalized Diphosphane Ligands
Authors of publication	Javier Ruiz; Roberto Quesada; Víctor Riera; Eduardo Castellano; Oscar Piro
Journal of publication	Organometallics
Year of publication	2004
Journal volume	23
Pages of publication	175 - 177
a	14.461 ± 0.001 Å
b	10.313 ± 0.001 Å
c	25.063 ± 0.001 Å
α	90°
β	90.902 ± 0.001°
γ	90°
Cell volume	3737.3 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
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	0.0504
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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
178491 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/02.	4060227.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.	4060227.cif
120119	2014-07-12	Adding DOIs for range 4/06 structures	4060227.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4060227.cif
31984	2012-01-04	cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'.	4060227.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.	4060227.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.	4060227.cif
21	2008-01-26	Replacing all my collected files in COD with a newly regenerated CIF files that now have correct syntax.	4060227.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/'	4060227.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	4060227.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.	4060227.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)	4060227.cif