Crystallography Open Database

Information card for entry 2239750

Preview

Coordinates	2239750.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[(acetato-κ<i>O</i>){μ~3~-<i>N</i>-[(pyridin-4-yl)methyl]pyrazine-2-carboxamidato-κ^4^<i>N</i>:<i>N</i>^1^,<i>N</i>^2^:<i>N</i>^4^]copper(II)] dihydrate]
Formula	C13 H16 Cu N4 O5
Calculated formula	C13 H16 Cu N4 O5
Title of publication	Crystal structure of poly[[(acetato-κO){μ3-N-[(pyridin-4-yl)methyl]pyrazine-2-carboxamidato-κ4N:N1,N2:N4]copper(II)] dihydrate]: a metal‒organic framework (MOF)
Authors of publication	Cati, Dilovan S.; Stoeckli-Evans, Helen
Journal of publication	Acta Crystallographica Section E Structure Reports Online
Year of publication	2014
Journal volume	70
Journal issue	7
Pages of publication	23
a	7.8256 ± 0.0012 Å
b	22.331 ± 0.002 Å
c	8.9976 ± 0.0013 Å
α	90°
β	110.04 ± 0.016°
γ	90°
Cell volume	1477.2 ± 0.4 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0765
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	0.777
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2239750.cif
118972	2014-07-04	cif/ hkl/ Adding structures of 2239750 via cif-deposit CGI script.	2239750.cif