Crystallography Open Database

Information card for entry 2237728

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Structure parameters

Chemical name	Bis[1,2-bis(ethoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-diiron(IV)diiron(III)(3 <i>Fe</i>—<i>Fe</i>)
Formula	C36 H50 Fe4 O8 S8
Calculated formula	C36 H50 Fe4 O8 S8
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Fe]1672345[S]2[Fe]3456([S]1[Fe]1685([S]7[Fe]579%1028([c]2([c]%10([c]9([c]7([c]52C)C)C)C)C)[S]31)SC(=C(S6)C(=O)OCC)C(=O)OCC)SC(=C(S4)C(=O)OCC)C(=O)OCC)C)C)C)C
Title of publication	Bis[1,2-bis(ethoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-diiron(IV)diiron(III)(3 <i>Fe</i>—<i>Fe</i>)
Authors of publication	Ito, Shohei; Hisamichi, Nozomu; Takase, Tsugiko; Inomata, Shinji
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	m181
a	23.4532 ± 0.0005 Å
b	10.4466 ± 0.0002 Å
c	18.3113 ± 0.0003 Å
α	90°
β	90.6186 ± 0.0007°
γ	90°
Cell volume	4486.12 ± 0.15 Å³
Cell temperature	296.1 K
Ambient diffraction temperature	296 ± 1 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 significantly intense reflections	0.03
Weighted residual factors for all reflections included in the refinement	0.0803
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181299 (current)	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/77.	2237728.cif 2237728.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2237728.cif 2237728.hkl
88055	2013-08-28	cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently.	2237728.cif 2237728.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237728.cif 2237728.hkl
85488	2013-05-07	cif/ Adding structures of 2237728 via cif-deposit CGI script.	2237728.cif