Crystallography Open Database

Information card for entry 2237732

Preview

Coordinates	2237732.cif
Structure factors	2237732.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-tetrairon(4 <i>Fe</i>‒<i>Fe</i>) hexafluoridophosphate
Formula	C32 H42 F6 Fe4 O8 P S8
Calculated formula	C32 H42 F6 Fe4 O8 P S8
SMILES	[Fe]12345678([S]9[Fe]%10%11%12%13%14%15%16([Fe]%17%181([S]3[Fe]912%10([S]%11%17)SC(=C(S1)C(=O)OC)C(=O)OC)([S]4%12)SC(=C(S%18)C(=O)OC)C(=O)OC)[c]1([c]%14([c]%15([c]%16([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]51C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Bis[1,2-bis(methoxycarbonyl)ethene-1,2-dithiolato-κ^2^<i>S</i>,<i>S</i>']bis(η^5^-pentamethylcyclopentadienyl)tetra-μ~3~-sulfido-tetrairon(4 <i>Fe</i>‒<i>Fe</i>) hexafluoridophosphate
Authors of publication	Inomata, Shinji; Ito, Shohei; Takase, Tsugiko
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	4
Pages of publication	m227 - m228
a	15.546 ± 0.009 Å
b	23.767 ± 0.013 Å
c	24.872 ± 0.014 Å
α	90°
β	102.209 ± 0.006°
γ	90°
Cell volume	8982 ± 9 Å³
Cell temperature	93 ± 1 K
Ambient diffraction temperature	93 ± 1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for all reflections included in the refinement	0.1862
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	2237732.cif 2237732.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.	2237732.cif 2237732.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.	2237732.cif 2237732.hkl
88054	2013-08-28	cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data.	2237732.cif 2237732.hkl
85492	2013-05-07	cif/ Adding structures of 2237732 via cif-deposit CGI script.	2237732.cif