Crystallography Open Database

Information card for entry 4110087

Preview

Coordinates	4110087.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CrCrFe(dpa)4Cl2.0.965Et2O.0.035CH2Cl2
Formula	C43.9 H41.72 Cl2.07 Cr2 Fe N12 O0.96
Calculated formula	C43.91 H41.76 Cl2.06 Cr2 Fe N12 O0.97
Title of publication	Introducing a Metal-Metal Multiply Bonded Group as an "Axial Ligand" to Iron: Synthetic Design of a Linear Cr-Cr...Fe Framework
Authors of publication	Michael Nippe; John F. Berry
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12684 - 12685
a	16.0078 ± 0.0009 Å
b	15.7414 ± 0.0009 Å
c	17.0067 ± 0.001 Å
α	90°
β	98.241 ± 0.001°
γ	90°
Cell volume	4241.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0988
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4110087.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110087.cif
59221	2012-06-05	cif/4/ Setting up the svn:keywords property on the recently moved CIFs, so that the file checked out under English locales do not contain high-bit-set characters.	4110087.cif
59116	2012-06-03	smi/7 Adding SMILES for metal carbonyls. cif/4 Moving files wrongly appearing as 4/4xxyyzz.cif as 4/xx/yy/4xxyyzz.cif	4110087.cif