Crystallography Open Database

Information card for entry 4077808

Preview

Coordinates	4077808.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tetracarbonyl-{1-[μ-O,O'-(2,6-diphenylmethyl)carbamato]-2-(p-chlorophenyl)} vinylmanganese tetracarbonyl-[1-(2,6-dimethyliminum)-2-(p-chlorobenzyl)]ethyl manganese
Formula	C41 H30 Cl2 Mn2 N2 O10
Calculated formula	C41 H30 Cl2 Mn2 N2 O10
SMILES	[Mn]1([O]=C(O[Mn](C#[O])(C#[O])(C#[O])(C#[O])=C(Nc2c(cccc2C)C)Cc2ccc(Cl)cc2)N(/C1=C/c1ccc(Cl)cc1)c1c(cccc1C)C)(C#[O])(C#[O])(C#[O])C#[O]
Title of publication	CNR and CO Insertion Reactions of 2,6-Xylyl Isocyanide withp-Chlorobenzylpentacarbonylmanganese
Authors of publication	Becker, Thomas M.; Alexander, John J.; Krause Bauer, Jeanette A.; Nauss, Jeffrey L.; Wireko, Fred C.
Journal of publication	Organometallics
Year of publication	1999
Journal volume	18
Journal issue	26
Pages of publication	5594
a	11.841 ± 0.002 Å
b	12.16 ± 0.002 Å
c	15.94 ± 0.003 Å
α	97.18 ± 0.03°
β	105.32 ± 0.03°
γ	98.4 ± 0.03°
Cell volume	2157.4 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1226
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for all reflections	0.1619
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178667 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/78.	4077808.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4077808.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077808.cif
57224	2012-05-17	cif/ Adding structures of 4077806, 4077807, 4077808 via cif-deposit CGI script.	4077808.cif