Crystallography Open Database

Information card for entry 4120959

4120958 << 4120959 >> 4120960

Preview

Coordinates	4120959.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Fe(TpivPP)(2-MeIm)(O2)],1.6EtOH
Formula	C71.2 H79.6 Fe N10 O7.6
Calculated formula	C71.2 H79.6 Fe N10 O7.3
Title of publication	Correlated Ligand Dynamics in Oxyiron Picket Fence Porphyrins: Structural and Mössbauer Investigations
Authors of publication	Jianfeng Li; Bruce C. Noll; Allen G. Oliver; Charles E. Schulz; W. Robert Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15627 - 15641
a	18.684 ± 0.0006 Å
b	19.4628 ± 0.0006 Å
c	17.766 ± 0.0005 Å
α	90°
β	91.612 ± 0.002°
γ	90°
Cell volume	6457.9 ± 0.3 Å³
Cell temperature	80 ± 2 K
Ambient diffraction temperature	80 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0784
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.207
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120959.cif
107068	2014-03-17	cif/ Adding structures of 4120959 via cif-deposit CGI script.	4120959.cif