Oxidation of a dinuclear manganese(II) complex to an oxide-bridged dimanganese(IV) complex
Lennartson, Anders; McKenzie, Christine J.; Acta Crystallographica Section C 68 (2012) m347–m352; doi:10.1107/S0108270112043296

data_2018722
_publ_section_title
;
 Oxidation of a dinuclear manganese(II) complex to an oxide-bridged
 dimanganese(IV) complex
;
_journal_coeditor_code           QS3017
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m347
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270112043296
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Mn2 O2 (C15 H16 N3 O2)2] [Ce (N O3)4 (H2 O)3]2'
_chemical_formula_moiety         'C30 H32 Mn2 N6 O6 2+, 2(Ce H6 N4 O15 -)'
_chemical_formula_sum            'C30 H44 Ce2 Mn2 N14 O36'
_chemical_formula_weight         1566.91
_chemical_name_systematic
;
di-\m-oxido-bis(bis{3-[bis(pyridin-2-ylmethyl)amino]propionato}manganese(IV))
bis[triaquatetranitratocerate(IV)]
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 110.547(2)
_cell_angle_gamma                104.276(2)
_cell_formula_units_Z            1
_cell_length_a                   9.8698(5)
_cell_length_b                   10.6007(6)
_cell_length_c                   13.9273(8)
_cell_measurement_reflns_used    9135
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.75
_cell_volume                     1297.99(13)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            39127
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         3.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.316
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.461
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0185P)^2^+1.0956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                4778
_reflns_number_total             5058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qs3017.cif
_cod_data_source_block           III
_cod_original_cell_volume        1297.99(12)
_cod_database_code               2018722
_cod_database_fobs_code          2018722