Crystallography Open Database

Information card for entry 7027801

Preview

Coordinates	7027801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H43 Fe N O7 P2 Pd Si
Calculated formula	C40 H43 Fe N O7 P2 Pd Si
SMILES	[Pd]12([Fe]([Si]([O]1C)(OC)OC)([P](N[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O])c1ccccc1.O1CCCC1
Title of publication	Hydrocarbyl derivatives of dppm- or dppa-bridged alkoxysilyl heterobimetallic Fe‒Pd complexes and CO insertion reactions. Crystal structures of [(OC)3{(MeO)3Si}Fe(μ-dppm)Pd(8-mq)] (dppm = Ph2PCH2PPh2), [(OC)3Fe{μ-Si(OMe)2(OMe)}(μ-dppa)PdCl] and [(OC)3Fe{μ-Si(OMe)2(OMe)}(μ-dppa)PdPh] (dppa = Ph2PNHPPh2) †
Authors of publication	Braunstein, Pierre; Durand, Jérôme; Kickelbick, Guido; Knorr, Michael; Morise, Xavier; Pugin, Raphael; Tiripicchio, Antonio; Ugozzoli, Franco
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	23
Pages of publication	4175
a	19.6245 ± 0.0003 Å
b	13.9778 ± 0.0001 Å
c	29.5777 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	8113.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0875
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections	0.1271
Weighted residual factors for significantly intense reflections	0.1013
Goodness-of-fit parameter for all reflections	1.155
Goodness-of-fit parameter for significantly intense reflections	1.202
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
179984 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/78.	7027801.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.	7027801.cif
95807	2014-01-28	cif/ Adding structures of 7027800, 7027801, 7027802 via cif-deposit CGI script.	7027801.cif