Crystallography Open Database

Information card for entry 8106879

Preview

Coordinates	8106879.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 Mn4 N24 O16
Calculated formula	C48 H40 Mn4 N24 O16
Title of publication	Crystal structure of hexaaquabis(μ2-3-(6-carboxylatopyridin-2-yl)-5-(pyrazin-2-yl)-1,2,4-triazol-1-ido)bis(μ3-3-(6-carboxylatopyridin-2-yl)-5-(pyrazin-2-yl)-1,2,4-triazol-1-ido)tetra-manganese(II) dihydrate, C48H40Mn4N24O16
Authors of publication	Xue-Feng, Wei; Juan, Miao; Ling-Ling, Shi
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	375 - 377
a	13.458 ± 0.007 Å
b	14.095 ± 0.008 Å
c	14.679 ± 0.008 Å
α	90°
β	96.535 ± 0.007°
γ	90°
Cell volume	2766 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1512
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.0989
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
281736 (current)	2023-03-08	cif/ Adding structures of 8106879 via cif-deposit CGI script.	8106879.cif