Crystallography Open Database

Information card for entry 4078318

Preview

Coordinates	4078318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H34 Fe2 O4 Si2
Calculated formula	C26 H34 Fe2 O4 Si2
SMILES	[Fe]12345([Fe]6789([c]%10%11[Si]([c]%121[c]2([Si]([c]6%10[cH]7[c]8([cH]9%11)C(C)(C)C)(C)C)[cH]3[c]4([cH]5%12)C(C)(C)C)(C)C)(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Reactions of Doubly SiMe2-Bridged Bis(cyclopentadienyl) Complexes of Molybdenum and Iron Carbonyls: Competitive Ring-to-Metal Migrations of Hydrogen and SiMe2
Authors of publication	Zhu, Bolin; Chen, Yunfei; Shi, Wei; Li, Yuan; Hao, Xiaoting
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	10
Pages of publication	4046
a	10.736 ± 0.003 Å
b	11.049 ± 0.003 Å
c	14.441 ± 0.004 Å
α	72.644 ± 0.004°
β	70.492 ± 0.004°
γ	61.016 ± 0.004°
Cell volume	1393 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0337
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
178672 (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 4/07/83.	4078318.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 {}'	4078318.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4078318.cif
59896	2012-06-14	cif/ Adding structures of 4078318 via cif-deposit CGI script.	4078318.cif