Electrochemical formation of Mn(III)-peroxo complexes supported by pentadentate amino pyridine and imidazole ligands.
El Ghachtouli, Sanae; Ching, H. Y. Vincent; Lassalle-Kaiser, Benedikt; Guillot, Régis; Leto, Domenick F.; Chattopadhyay, Swarup; Jackson, Timothy A.; Dorlet, Pierre; Anxolabéhère-Mallart, Elodie; Chemical communications (Cambridge, England) 49 (2013) 5696–5698; doi:10.1039/c3cc41300d

data_7112393
_publ_section_title
;
 Electrochemical formation of Mn(III)-peroxo complexes supported by
 pentadentate amino pyridine and imidazole ligands.
;
_journal_issue                   50
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5696
_journal_page_last               5698
_journal_paper_doi               10.1039/c3cc41300d
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C18 H28 Cl Mn N8 O4, Cl O4'
_chemical_formula_sum            'C18 H28 Cl2 Mn N8 O8'
_chemical_formula_weight         610.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 97.3070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5130(4)
_cell_length_b                   21.2953(9)
_cell_length_c                   13.6687(6)
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      38.35
_cell_measurement_theta_min      2.43
_cell_volume                     2457.83(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45770
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         39.01
_diffrn_reflns_theta_min         1.78
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'kappa X8 APEX II Bruker ICMMO'
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.751
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         13247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0316
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.6797P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0868
_reflns_number_gt                10855
_reflns_number_total             13247
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41300d.txt
_cod_data_source_block           690guillotICMMO
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7112393