Crystallography Open Database

Information card for entry 4309351

Preview

Coordinates	4309351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Fe4 O12 S4 Sn2
Calculated formula	C20 H20 Fe4 O12 S4 Sn2
SMILES	[Sn]1(C[S]2[Fe]3([Fe]2([S]3C[Sn](C[S]2[Fe]3([Fe]2([S]3C1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C)C
Title of publication	Synthesis, Gas-Phase Photoelectron Spectroscopic, and Theoretical Studies of Stannylated Dinuclear Iron Dithiolates
Authors of publication	Richard S. Glass; Nadine E. Gruhn; Edward Lorance; Maya S. Singh; Nhu Y T. Stessman; Uzma I. Zakai
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	5728 - 5737
a	13.205 ± 0.002 Å
b	13.529 ± 0.003 Å
c	18.703 ± 0.003 Å
α	90°
β	90.354 ± 0.009°
γ	90°
Cell volume	3341.2 ± 1 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.15
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1071
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192777 (current)	2017-03-02	cod/ Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the 'cod-tools' repository (rev. 5000). The correction was mainly focused on removing misspelt versions of the '_symmetry_Int_Tables' and '_space_group_IT_number' data items.	4309351.cif
179131	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/93.	4309351.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309351.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309351.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309351.cif