Crystallography Open Database

Information card for entry 7052701

Preview

Coordinates	7052701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H58 Fe2 I2
Calculated formula	C34 H58 Fe2 I2
SMILES	[c]12([c]3([cH]4[c]5([cH]1[Fe]12345[I][Fe]2345([c]6([cH]5[c]4([cH]3[c]26C(C)(C)C)C(C)(C)C)C(C)(C)C)[I]1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	[Cp′FeI]2 as convenient entry into iron-modified pincer complexes: bimetallic η6,κ1-POCOP-pincer iron iridium compounds
Authors of publication	Walter, Marc D.; White, Peter S.
Journal of publication	New Journal of Chemistry
Year of publication	2011
Journal volume	35
Journal issue	9
Pages of publication	1842
a	13.9554 ± 0.0002 Å
b	18.5992 ± 0.0003 Å
c	15.2199 ± 0.0003 Å
α	90°
β	113.895 ± 0.001°
γ	90°
Cell volume	3611.87 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0328
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0718
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180081 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/27.	7052701.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052701.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052701.cif
27483	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7052699, 7052700, 7052701, 7052702 via cif-deposit CGI script.	7052701.cif