Crystallography Open Database

Information card for entry 7028053

Preview

Coordinates	7028053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	syn-(-)-(Sp,R,R,Sp)-5
Formula	C36 H46 Br2 Fe2 N4 O2 Pd2
Calculated formula	C36 H46 Br2 Fe2 N4 O2 Pd2
SMILES	[Pd]12([N](N3[C@H](CCC3)COC)=C([c]34[Fe]56789%10%11([c]23[cH]7[cH]6[cH]45)[cH]2[cH]%11[cH]%10[cH]9[cH]82)C)[Br][Pd]2([Br]1)[N](N1[C@H](CCC1)COC)=C([c]13[Fe]456789%10([c]21[cH]6[cH]5[cH]34)[cH]1[cH]%10[cH]9[cH]8[cH]71)C
Title of publication	Enantiopure planar chiral monomers and di-μ-bromo-bridged dimers of ferrocenylhydrazones from asymmetric cyclopalladation
Authors of publication	Zhao, Gang; Wang, Qi-Guang; Mak, Thomas C. W.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	22
Pages of publication	3785
a	12.872 ± 0.001 Å
b	11.296 ± 0.001 Å
c	13.337 ± 0.001 Å
α	90°
β	96.37 ± 0.01°
γ	90°
Cell volume	1927.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0551
Weighted residual factors for all reflections	0.1586
Weighted residual factors for significantly intense reflections	0.1555
Goodness-of-fit parameter for all reflections	1.004
Goodness-of-fit parameter for significantly intense reflections	1.006
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
179986 (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 7/02/80.	7028053.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.	7028053.cif
97566	2014-01-29	cif/ Adding structures of 7028052, 7028053, 7028054, 7028055, 7028056 via cif-deposit CGI script.	7028053.cif