Crystallography Open Database

Information card for entry 2233877

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Structure parameters

Chemical name	<i>catena</i>-Poly[[(isoquinoline-κ<i>N</i>)(triphenylphospane- κ<i>P</i>)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Formula	C28 H22 Cu N2 P S
Calculated formula	C28 H22 Cu N2 P S
SMILES	[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(SC#N)([n]1cc2c(cc1)cccc2)[N]#CS[Cu]([P](c1ccccc1)(c1ccccc1)c1ccccc1)[n]1cc2c(cc1)cccc2
Title of publication	<i>catena</i>-Poly[[(isoquinoline-κ<i>N</i>)(triphenylphospane-κ<i>P</i>)copper(I)]-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>]
Authors of publication	Li, Jian-Bao; Zhou, Li-Li; Wu, Man-Hua; Jin, Qiong-Hua; Zhang, Cun-Lin
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	3
Pages of publication	m283 - m284
a	12.9573 ± 0.0013 Å
b	10.5506 ± 0.0011 Å
c	18.9241 ± 0.0018 Å
α	90°
β	108.961 ± 0.001°
γ	90°
Cell volume	2446.7 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
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	0.0865
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.084
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
181260 (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 2/23/38.	2233877.cif 2233877.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.	2233877.cif 2233877.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233877.cif 2233877.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.	2233877.cif 2233877.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233877.cif 2233877.hkl
51129	2012-04-03	../uploads/cif-deposit/cod/cif Adding structures of 2233877 via cif-deposit CGI script.	2233877.cif