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_4344381
_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
'4(C36 H32 Mn2 N5 O11), 4(H2 O), 2(C2 H3 N) , 4(N O3)'
_chemical_formula_sum            'C148 H142 Mn8 N26 O60'
_chemical_formula_weight         3670.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3280(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   16.3701(6)
_cell_length_b                   24.5812(9)
_cell_length_c                   9.9600(4)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.39
_cell_volume                     3954.9(3)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27952
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6476
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1878
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.027
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3515
_refine_ls_number_restraints     106
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0799P)^2^+18.8996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                3363
_reflns_number_total             3515
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5b01425_si_002.cif
_cod_data_source_block           mo_i14rb75_0m1
_cod_depositor_comments
'Adding full bibliography for 4344381--4344382.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4344381