Structures, Magnetochemistry, Spectroscopy, Theoretical Study, and Catechol Oxidase Activity of Dinuclear and Dimer-of-Dinuclear Mixed-Valence MnIIIMnII Complexes Derived from a Macrocyclic Ligand
Arpita Jana; Núria Aliaga-Alcalde; Eliseo Ruiz; Sasankasekhar Mohanta; Inorganic Chemistry 52 (2013) 7732–7746; doi:10.1021/ic400916h

data_4335395
_publ_section_title
;
 Structures, Magnetochemistry, Spectroscopy, Theoretical Study, and
 Catechol Oxidase Activity of Dinuclear and Dimer-of-Dinuclear
 Mixed-Valence MnIIIMnII Complexes Derived from a Macrocyclic Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7732
_journal_page_last               7746
_journal_paper_doi               10.1021/ic400916h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C36 H43 Cl2 Mn2 N4 O13'
_chemical_formula_weight         920.52
_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                 96.002(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.233(4)
_cell_length_b                   31.236(11)
_cell_length_c                   12.640(4)
_cell_measurement_reflns_used    3768
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.39
_cell_volume                     4018(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1084
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40156
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.8856
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS  (Sheldrick, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1568
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0546P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1270
_refine_ls_wR_factor_ref         0.1636
_reflns_number_gt                4204
_reflns_number_total             8034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400916h_si_002_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P 1 21/n 1 '
_cod_database_code               4335395