Crystallography Open Database

Information card for entry 2236716

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Structure parameters

Chemical name	<i>catena</i>-Poly[[[{1-[(<i>E</i>)-phenyl(pyridin-2-yl- κ<i>N</i>)methylidene]semicarbazidato-κ^2^<i>N</i>^1^,<i>O</i>}copper(II)]- μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^] monohydrate]
Formula	C15 H13 Cu N7 O2
Calculated formula	C15 H13 Cu N7 O2
Title of publication	<i>catena</i>-Poly[[[{1-[(<i>E</i>)-phenyl(pyridin-2-yl-κ<i>N</i>)methylidene]semicarbazidato-κ^2^<i>N</i>^1^,<i>O</i>}copper(II)]-μ-dicyanamido-κ^2^<i>N</i>^1^:<i>N</i>^5^] monohydrate]
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	m1176
a	12.3996 ± 0.0002 Å
b	21.0115 ± 0.0004 Å
c	26.7059 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	6957.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0933
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1263
Weighted residual factors for all reflections included in the refinement	0.1664
Goodness-of-fit parameter for all reflections included in the refinement	1.121
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	2236716.cif 2236716.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.	2236716.cif 2236716.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2236716.cif 2236716.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.	2236716.cif 2236716.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.	2236716.cif 2236716.hkl
70319	2012-12-21	cif/ Adding structures of 2236716 via cif-deposit CGI script.	2236716.cif