Crystallography Open Database

Information card for entry 2227651

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Coordinates	2227651.cif
Structure factors	2227651.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethene-1,2-diyl)dipyridinium [[bis(thiocyanato-κ<i>N</i>)ferrate(II)]-di-μ-thiocyanato- κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
Formula	C16 H12 Fe N6 S4
Calculated formula	C16 H12 Fe N6 S4
SMILES	[Fe]1(N=C=S)(N=C=S)SC#[N][Fe](SC#N)(SC#[N]1)(N=C=S)(N=C=S)N=C=S.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1.[nH+]1ccc(cc1)/C=C/c1cc[nH+]cc1
Title of publication	<i>catena</i>-Poly[(<i>E</i>)-4,4'-(ethene-1,2-diyl)dipyridinium [[bis(thiocyanato-κ<i>N</i>)ferrate(II)]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>]]
Authors of publication	Wöhlert, Susanne; Wriedt, Mario; Jess, Inke; Näther, Christian
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1256
a	5.736 ± 0.0002 Å
b	11.5093 ± 0.0004 Å
c	15.0971 ± 0.0006 Å
α	90°
β	96.562 ± 0.003°
γ	90°
Cell volume	990.14 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181197 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76.	2227651.cif 2227651.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227651.cif 2227651.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227651.cif 2227651.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2227651.cif 2227651.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227651.cif 2227651.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227651.cif 2227651.hkl
4688	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227651 via cif-deposit CGI script.	2227651.cif