Crystallography Open Database

Information card for entry 1513708

Preview

Coordinates	1513708.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	iron(II) TMC thiocyanate triflate
Formula	C19 F3 Fe N7 O3 S2
Calculated formula	C19 F3 Fe N7 O3 S2
Title of publication	Conversion of high-spin iron(iii)‒alkylperoxo to iron(iv)‒oxo species via O‒O bond homolysis in nonheme iron models
Authors of publication	Hong, Seungwoo; Lee, Yong-Min; Cho, Kyung-Bin; Seo, Mi Sook; Song, Dayoung; Yoon, Jihae; Garcia-Serres, Ricardo; Clémancey, Martin; Ogura, Takashi; Shin, Woonsup; Latour, Jean-Marc; Nam, Wonwoo
Journal of publication	Chemical Science
Year of publication	2014
Journal volume	5
Journal issue	1
Pages of publication	156
a	24.2856 ± 0.0005 Å
b	12.7122 ± 0.0003 Å
c	9.1833 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2835.1 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.2209
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513708.cif
105112	2014-03-11	cif/ Adding structures of 1513708 via cif-deposit CGI script.	1513708.cif