Crystallography Open Database

Information card for entry 4118756

Preview

Structure parameters

Formula	C117 H98 Cl2 F24 Fe2 N12 P8 S4
Calculated formula	C117 H98 Cl2 F24 Fe2 N12 P8 S4
Title of publication	One-Pot Synthesis of an Fe(II) Bis-Terpyridine Complex with Allosterically Regulated Electronic Properties
Authors of publication	Charles W. Machan; Mario Adelhardt; Amy A. Sarjeant; Charlotte L. Stern; Jörg Sutter; Karsten Meyer; Chad A. Mirkin
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16921 - 16924
a	18.4572 ± 0.0006 Å
b	20.941 ± 0.0018 Å
c	33.9256 ± 0.0011 Å
α	81.963 ± 0.002°
β	75.988 ± 0.001°
γ	75.426 ± 0.002°
Cell volume	12269.6 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1252
Residual factor for significantly intense reflections	0.0816
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.2458
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CUKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118756.cif
178958	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/87.	4118756.cif
76314	2013-03-17	cif/ Adding structures of 4118756 via cif-deposit CGI script.	4118756.cif