Trinuclear Manganese Complexes of Unsymmetrical Polypodal Diamino N3O3 Ligands with an Unusual [Mn3(μ-OR)4](5+) Triangular Core: Synthesis, Characterization, and Catalase Activity.
Ledesma, Gabriela N.; Anxolabéhère-Mallart, Elodie; Rivière, Eric; Mallet-Ladeira, Sonia; Hureau, Christelle; Signorella, Sandra R.; Inorganic chemistry 53 (2014) 2545–2553; doi:10.1021/ic402843y

data_4337809
_publ_section_title
;
 Trinuclear Manganese Complexes of Unsymmetrical Polypodal Diamino N3O3
 Ligands with an Unusual [Mn3(\m-OR)4](5+) Triangular Core: Synthesis,
 Characterization, and Catalase Activity.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2545
_journal_page_last               2553
_journal_paper_doi               10.1021/ic402843y
_journal_volume                  53
_journal_year                    2014
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C64 H68 Mn3 N6 O9, 1.5 (C2 H3 N), Cl O4'
_chemical_formula_sum            'C67 H72.5 Cl Mn3 N7.5 O13'
_chemical_formula_weight         1391.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 125.972(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.7225(15)
_cell_length_b                   26.7796(14)
_cell_length_c                   20.8404(11)
_cell_measurement_reflns_used    6286
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      18.96
_cell_measurement_theta_min      2.28
_cell_measurement_wavelength     0.71073
_cell_volume                     13424.8(13)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_device_type  'Bruker Kappa APEX II Quazar'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.1137
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90924
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.9380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     959
_refine_ls_number_reflns         11103
_refine_ls_number_restraints     372
_refine_ls_restrained_S_all      1.02
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.069
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1164P)^2^+38.7409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1787
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                6027
_reflns_number_total             11103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402843y_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C67 H72.50 Cl Mn3 N7.50 O13'
_cod_database_code               4337809