Crystallography Open Database

Information card for entry 8107242

Preview

Coordinates	8107242.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	poly[deca-aqua-di(μ~4~-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- di(μ~5~-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid)-pentamanganese(II) dihydrate]
Formula	C44 H42 Mn5 N12 O36
Calculated formula	C44 H42 Mn5 N12 O36
Title of publication	Crystal structure of poly[deca aqua-bis(μ 4-2-(triazol-1-yl)-benzene-1,3,5-tricarboxylato)- bis(μ 5-2-(triazol-1-yl)-benzene-1,3-dicarboxylato-5-carboxyl acid) pentamanganese(II)] dihydrate, C44H42Mn5N12O36
Authors of publication	An, Yan-Yan; Yan, Juan-Zhi; Zhan, Dan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	881 - 883
a	7.6398 ± 0.0007 Å
b	9.9043 ± 0.0005 Å
c	20.116 ± 0.0013 Å
α	87.3 ± 0.005°
β	81.868 ± 0.006°
γ	67.555 ± 0.007°
Cell volume	1392.62 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0756
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
283935 (current)	2023-05-22	cif/ Adding structures of 8107242 via cif-deposit CGI script.	8107242.cif