Crystallography Open Database

Information card for entry 1516898

Preview

Coordinates	1516898.cif

Structure parameters

Formula	C19 H22 Cl3 Fe N O Pt S
Calculated formula	C19 H22 Cl3 Fe N O Pt S
SMILES	C(Cl)Cl.c12cccc[n]2[Pt]([c]23[c]41[c]1([cH]5[cH]2[Fe]26783415[cH]1[cH]8[cH]7[cH]6[cH]21)C)([S](C)(C)=O)Cl
Title of publication	2-Pyridylmetallocenes, part IV. Cycloplatination of 2-pyridyl-ferrocene, -ruthenocene and -cymantrene. Molecular structures of sigma-Pt{CpM[C5H3(2-C5H4N)]}Cl (DMSO) (M = Fe, Ru) and sigma-Pt{CpFe[C5H3(2-C5H4N)]}(acac)
Authors of publication	Karlheinz Sunkel; Ramona Branzan; Stefan Weigand
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	399
Pages of publication	193 - 199
a	9.3079 ± 0.0005 Å
b	26.2435 ± 0.0011 Å
c	9.7687 ± 0.0005 Å
α	90°
β	116.795 ± 0.008°
γ	90°
Cell volume	2130 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.054
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	0.947
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
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.	1516898.cif
119614	2014-07-08	cif/ Adding structures of 1516898 via cif-deposit CGI script.	1516898.cif