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_2018721
_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 (C15 H16 N3 O2)2 (H2 O)2] (C F3 O3 S)2, 2H2 O'
_chemical_formula_moiety         'C30 H36 Mn2 N6 O6 2+, 2(C F3 O3 S -), 2(H2 O)'
_chemical_formula_sum            'C32 H40 F6 Mn2 N6 O14 S2'
_chemical_formula_weight         1020.70
_chemical_name_systematic
;
bis{\m-3-[bis(pyridin-2-ylmethyl)amino]propionato}bis[aquamanganese(II)]
bis(trifluoromethandsulfonate) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.599(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9179(5)
_cell_length_b                   21.7212(16)
_cell_length_c                   12.2638(10)
_cell_measurement_reflns_used    5179
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.82
_cell_volume                     2041.1(3)
_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      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker--Nonius X8 APEXII CCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29597
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.67
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_correction_T_min  0.7908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4696
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0291P)^2^+0.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                3184
_reflns_number_total             4696
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qs3017.cif
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2018721
_cod_database_fobs_code          2018721