Crystallography Open Database

Information card for entry 2311508

Preview

Coordinates	2311508.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[[aqua{μ~4~-2,2'-[(4,10-dimethyl-1,4,7,10-tetraazacyclododecane-1,7-diyl)bis(methylidene)]bis(4-oxo-4<i>H</i>-pyran-3-olato)}perchloratocobaltbarium] perchlorate]
Formula	C22 H30 Ba Cl2 Co N4 O15
Calculated formula	C22 H30 Ba Cl2 Co N4 O15
Title of publication	Crystal structure of the Ba<sup>II</sup>-based Co<sup>II</sup>-containing one-dimensional coordination polymer poly[[aqua{μ<sub>4</sub>-2,2'-[(4,10-dimethyl-1,4,7,10-tetra-aza-cyclo-dodecane-1,7-di-yl)bis(methylidene)]bis-(4-oxo-4<i>H</i>-pyran-3-olato)}-perchloratocobaltbarium] perchlorate].
Authors of publication	Paoli, Paola; Macedi, Eleonora; Rossi, Patrizia; Giorgi, Luca; Formica, Mauro; Fusi, Vieri
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 12
Pages of publication	1806 - 1811
a	8.8965 ± 0.0002 Å
b	18.0995 ± 0.0004 Å
c	19.0103 ± 0.0006 Å
α	90°
β	94.572 ± 0.002°
γ	90°
Cell volume	3051.34 ± 0.14 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.062
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
245943 (current)	2019-12-25	cif/ Adding structures of 2311508 via cif-deposit CGI script.	2311508.cif