Crystallography Open Database

Information card for entry 4339669

Preview

Coordinates	4339669.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H50 Ce3 Mn2 N6 O30
Calculated formula	C36 H50 Ce3 Mn2 N6 O30
SMILES	C1(C)=[O][Mn]2345[O]6[Ce]789%10([O]2[Ce]2%11%12([O]3[Ce]3%13%146([O]8[Mn]([O]23)([O]%10%11)(OC(=[O]%12)C)([O]=C(C)O9)[O]=C(C)O%13)([O]=c2cccc([nH]2)C)(OC(=[O]4)C)[O]=N(=O)O%14)(O1)([O]=c1[nH]c(ccc1)C)[O]=c1[nH]c(ccc1)C)(OC(=[O]5)C)([O]=N(=O)O7)[O]=c1cccc([nH]1)C.O.O
Title of publication	Mixed transition metal-lanthanide complexes at high oxidation states: heteronuclear CeIVMnIV clusters.
Authors of publication	Tasiopoulos, Anastasios J.; Milligan, Jr, Paul L; Abboud, Khalil A.; O'Brien, Ted A; Christou, George
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	23
Pages of publication	9678 - 9691
a	22.6707 ± 0.0012 Å
b	14.8735 ± 0.0008 Å
c	15.7286 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	5303.6 ± 0.5 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	41
Hermann-Mauguin space group symbol	A e a 2
Hall space group symbol	A 2 -2ab
Residual factor for all reflections	0.0256
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0661
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
264242 (current)	2021-04-16	cif/4 Fixing some Z values and formulae	4339669.cif
179499	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/96.	4339669.cif
117465	2014-06-15	cif/ Adding structures of 4339669 via cif-deposit CGI script.	4339669.cif