High turnover catalysis of water oxidation by Mn(II) complexes of monoanionic pentadentate ligands.
Seidler-Egdal, Rune Kirk; Nielsen, Anne; Bond, Andrew D.; Bjerrum, Morten J.; McKenzie, Christine J.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 3849–3858; doi:10.1039/c0dt01340d

data_7015202
_publ_section_title
;
 High turnover catalysis of water oxidation by Mn(II) complexes of
 monoanionic pentadentate ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3849
_journal_page_last               3858
_journal_paper_doi               10.1039/c0dt01340d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C23 H25 Mn N4 O2 +, Cl O4 -, C H4 O'
_chemical_formula_sum            'C24 H29 Cl Mn N4 O7'
_chemical_formula_weight         575.90
_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                 91.263(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4609(13)
_cell_length_b                   9.6079(9)
_cell_length_c                   20.2349(19)
_cell_measurement_reflns_used    3410
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.58
_cell_measurement_theta_min      2.35
_cell_volume                     2616.4(4)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker-Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.12'
_computing_publication_material  'SHELXTL v.6.12'
_computing_structure_refinement  'SHELXTL v.6.12'
_computing_structure_solution    'SHELXTL v.6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f 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  0.0783
_diffrn_reflns_av_sigmaI/netI    0.0733
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23627
_diffrn_reflns_theta_full        25.12
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         3.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0461
_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^)+(0.0527P)^2^+1.7292P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                2853
_reflns_number_total             4635
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt01340d.txt
_cod_data_source_block           '[Mn(bzbpena)]n(ClO4)n'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015202