Crystallography Open Database

Information card for entry 2236726

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Structure parameters

Chemical name	Di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^1'^-bis({1-[(<i>E</i>)-phenyl(pyridin- 2-yl-κ<i>N</i>)methylidene]thiosemicarbazidato- κ^2^<i>N</i>^1^,<i>S</i>}copper(II))
Formula	C26 H22 Cu2 N14 S2
Calculated formula	C26 H22 Cu2 N14 S2
SMILES	c1(ccccc1)C1c2[n]([Cu]34([N]=1N=C(N)S3)[N](=N#N)[Cu]13([n]5c(C(c6ccccc6)=[N]1N=C(N)S3)cccc5)[N]4=N#N)cccc2
Title of publication	Di-μ-azido-κ^4^<i>N</i>^1^:<i>N</i>^1'^-bis({1-[(<i>E</i>)-phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]thiosemicarbazidato-κ^2^<i>N</i>^1^,<i>S</i>}copper(II))
Authors of publication	Kunnath, Roji J.; Prathapachandra Kurup, M. R.; Ng, Seik Weng
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	9
Pages of publication	m1195
a	11.2462 ± 0.0012 Å
b	7.2344 ± 0.001 Å
c	18.519 ± 0.002 Å
α	90°
β	96.653 ± 0.005°
γ	90°
Cell volume	1496.6 ± 0.3 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0587
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
181289 (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 2/23/67.	2236726.cif 2236726.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.	2236726.cif 2236726.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236726.cif 2236726.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.	2236726.cif 2236726.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2236726.cif 2236726.hkl
70329	2012-12-21	cif/ Adding structures of 2236726 via cif-deposit CGI script.	2236726.cif