Crystallography Open Database

Information card for entry 2018722

2018721 << 2018722 >> 2018723

Preview

Coordinates	2018722.cif
Structure factors	2018722.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	di-μ-oxido-bis(bis{3-[bis(pyridin-2-ylmethyl)amino]propionato}manganese(IV)) bis[triaquatetranitratocerate(IV)]
Formula	C30 H44 Ce2 Mn2 N14 O36
Calculated formula	C30 H44 Ce2 Mn2 N14 O36
SMILES	C1(=O)O[Mn]2345(O[Mn]6785([N](CCC(=O)O8)(Cc5cccc[n]65)Cc5[n]7cccc5)O4)[N](CC1)(Cc1cccc[n]21)Cc1[n]3cccc1.N1(=[O][Ce]234(O1)([O]=N(O2)=O)([O]=N(=O)O3)([O]=N(=O)O4)([OH2])([OH2])[OH2])=O.N1(=[O][Ce]234(O1)([O]=N(=O)O2)([O]=N(=O)O3)([O]=N(=O)O4)([OH2])([OH2])[OH2])=O
Title of publication	Oxidation of a dinuclear manganese(II) complex to an oxide-bridged dimanganese(IV) complex
Authors of publication	Lennartson, Anders; McKenzie, Christine J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	12
Pages of publication	m347 - m352
a	9.8698 ± 0.0005 Å
b	10.6007 ± 0.0006 Å
c	13.9273 ± 0.0008 Å
α	94.978 ± 0.003°
β	110.547 ± 0.002°
γ	104.276 ± 0.002°
Cell volume	1297.99 ± 0.13 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0186
Residual factor for significantly intense reflections	0.0165
Weighted residual factors for significantly intense reflections	0.0408
Weighted residual factors for all reflections included in the refinement	0.0421
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
180856 (current)	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/87.	2018722.cif 2018722.hkl
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018722.cif 2018722.hkl
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018722.cif 2018722.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2018722.cif 2018722.hkl
74188	2013-02-22	hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013.	2018722.cif 2018722.hkl
71273	2013-01-18	cif/ Adding structures of 2018720, 2018721, 2018722 via cif-deposit CGI script.	2018722.cif