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_7112394
_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), (F6 P), 0.5(C H4 O) '
_chemical_formula_sum            'C18.5 H30 Cl F6 Mn N8 O0.5 P'
_chemical_formula_weight         607.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.998(3)
_cell_angle_beta                 98.664(3)
_cell_angle_gamma                115.391(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5092(12)
_cell_length_b                   10.8499(13)
_cell_length_c                   14.270(3)
_cell_measurement_reflns_used    7418
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      4.26
_cell_volume                     1280.2(4)
_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 0.978
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24974
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         38.82
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         11793
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.7313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1414
_reflns_number_gt                9887
_reflns_number_total             11793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41300d.txt
_cod_data_source_block           769GuillotICMMO
_cod_original_cell_volume        1280.2(3)
_cod_original_formula_sum        'C18.50 H30 Cl F6 Mn N8 O0.50 P'
_cod_database_code               7112394