Biomimetic Mn-Catalases Based on Dimeric Manganese Complexes in Mesoporous Silica for Potential Antioxidant Agent.
Escriche-Tur, Luis; Corbella, Montserrat; Font-Bardia, Mercè; Castro, Isabel; Bonneviot, Laurent; Albela, Belén; Inorganic chemistry 54 (2015) 10111–10125; doi:10.1021/acs.inorgchem.5b01425

data_4344382
_publ_section_title
;
 Biomimetic Mn-Catalases Based on Dimeric Manganese Complexes in
 Mesoporous Silica for Potential Antioxidant Agent.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10111
_journal_page_last               10125
_journal_paper_doi               10.1021/acs.inorgchem.5b01425
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C36 H32 Cl Mn2 N4 O12, Cl O4, C2 H3 N'
_chemical_formula_sum            'C38 H35 Cl2 Mn2 N5 O16'
_chemical_formula_weight         998.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.717(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.826(7)
_cell_length_b                   21.265(7)
_cell_length_c                   10.759(4)
_cell_measurement_reflns_used    983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      2.99
_cell_volume                     4058(3)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER APEX2'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
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_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4226
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    0.835
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.306
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     562
_refine_ls_number_reflns         4226
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.824
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                2416
_reflns_number_total             4226
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01425_si_002.cif
_cod_data_source_block           mb01bc1na
_cod_depositor_comments
'Adding full bibliography for 4344381--4344382.cif.'
_cod_original_cell_volume        4058(2)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4344382