Crystallography Open Database

Information card for entry 4309706

Preview

Coordinates	4309706.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Formula	C144 H72 Cl84 Mn3 O24
Calculated formula	C144 H72 Cl84 Mn3 O24
SMILES	C1(c2c(c(c(c(c2Cl)Cl)[C](c2c(c(Cl)c(c(c2Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl)=[O][Mn]234(OC(c5c(c(c(c(c5Cl)Cl)[C](c5c(c(c(c(c5Cl)Cl)Cl)Cl)Cl)c5c(c(c(c(c5Cl)Cl)Cl)Cl)Cl)Cl)Cl)=[O][Mn](O1)([O]=C(c1c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)O2)([OH]CC)([OH]CC)[OH]CC)[O]=C(c1c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)O[Mn]([O]=C(c1c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)O3)(OC(c1c(c(c(c(c1Cl)Cl)[C](c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl)Cl)=[O]4)([OH]CC)([OH]CC)[OH]CC.OCC.OCC.OCC.OCC.OCC.OCC
Title of publication	An Unusually Stable Trinuclear Manganese(II) Complex Bearing Bulk Carboxylic Radical Ligands
Authors of publication	Daniel Maspoch; Jordi Gómez-Segura; Neus Domingo; Daniel Ruiz-Molina; Klaus Wurst; Concepció Rovira; Javier Tejada; Jaume Veciana
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	6936 - 6938
a	24.556 ± 0.0003 Å
b	24.556 ± 0.0002 Å
c	59.4158 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	31027.6 ± 0.5 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	233 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0977
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4309706.cif
179135	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/97.	4309706.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4309706.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4309706.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4309706.cif