Crystallography Open Database

Information card for entry 2237271

Preview

Coordinates	2237271.cif
Structure factors	2237271.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	<i>catena</i>-Poly[μ~2~-iodido-diiodidobis(μ~3~-pyridine-2-thione- κ^3^<i>S</i>:<i>S</i>:<i>S</i>)(μ~2~-pyridine-2-thione- κ^2^<i>S</i>:<i>S</i>)tricopper(I)]
Formula	C15 H15 Cu3 I3 N3 S3
Calculated formula	C15 H15 Cu3 I3 N3 S3
SMILES	[Cu]123[I][Cu]4(I)[S](=c5[nH]cccc5)[Cu](I)[S](=c5[nH]cccc5)[Cu]([I]5)([S]14=c1[nH]cccc1)[S]2(=c1[nH]cccc1)[Cu]5(I)[S]1(=c2[nH]cccc2)[Cu](I)([S]3=c2[nH]cccc2)[S]2(=c3[nH]cccc3)[Cu]3(I)[S]4(=c5[nH]cccc5)[Cu]5([I]3)[S](=c3[nH]cccc3)([Cu]4([I]3)[S]([Cu]12I)=c1[nH]cccc1)[Cu]3(I)[S](=c1[nH]cccc1)[Cu](I)[S]5=c1[nH]cccc1
Title of publication	<i>catena</i>-Poly[μ~2~-iodido-diiodidobis(μ~3~-pyridine-2-thione-κ^3^<i>S</i>:<i>S</i>:<i>S</i>)(μ~2~-pyridine-2-thione-κ^2^<i>S</i>:<i>S</i>)tricopper(I)]
Authors of publication	Ke, Fang; Wu, Wen
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	2
Pages of publication	m87
a	10.035 ± 0.001 Å
b	10.922 ± 0.0011 Å
c	12.25 ± 0.0015 Å
α	105.956 ± 0.002°
β	100.088 ± 0.003°
γ	109.377 ± 0.003°
Cell volume	1164.1 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0516
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1154
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
181294 (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 2/23/72.	2237271.cif 2237271.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.	2237271.cif 2237271.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.	2237271.cif 2237271.hkl
75609	2013-03-10	hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files.	2237271.cif 2237271.hkl
75269	2013-03-09	cif/ Adding structures of 2237271 via cif-deposit CGI script.	2237271.cif