Crystallography Open Database

Information card for entry 4074096

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Coordinates	4074096.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CpFeCl(CO)2TRIMEB
Formula	C70 H117 Cl Fe O37
Calculated formula	C70 H117 Cl Fe O37
SMILES	C(#[O])[Fe]1234(Cl)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.O1[C@H]2O[C@@H]([C@@H](O[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O[C@H]5O[C@@H]([C@@H](O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H]1[C@@H]([C@H]8OC)OC)COC)[C@@H]([C@H]7OC)OC)COC)[C@@H]([C@H]6OC)OC)COC)[C@@H]([C@H]5OC)OC)COC)[C@@H]([C@H]4OC)OC)COC)[C@@H]([C@H]3OC)OC)COC)[C@@H]([C@H]2OC)OC)COC
Title of publication	Influence of Cyclodextrins on Catalytic Olefin Epoxidation with Metal‒Carbonyl Compounds. Crystal Structure of the TRIMEB Complex with CpFe(CO)2Cl
Authors of publication	Balula, Salete S.; Coelho, Ana C.; Braga, Susana S.; Hazell, Alan; Valente, Anabela A.; Pillinger, Martyn; Seixas, João D.; Romão, Carlos C.; Gonçalves, Isabel S.
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	27
Pages of publication	6857
a	11.189 ± 0.003 Å
b	25.149 ± 0.006 Å
c	28.964 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	8150 ± 4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.404
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4074096.cif
132129	2015-02-20	cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ \| awk '{print $1}' \ \| codid2file \ \| xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. \| insert\ name\ here \| name\ here \| Insert\ the\ systematic\ name\ here \| systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms'	4074096.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 {}'	4074096.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074096.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4074096.cif
46738	2012-03-21	../uploads/cif-deposit/cod/cif Adding structures of 4074096 via cif-deposit CGI script.	4074096.cif