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_7015201
_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         'C17 H21 N4 O2 Mn +, Cl O4 -, H2 O'
_chemical_formula_sum            'C17 H23 Cl Mn N4 O7'
_chemical_formula_weight         485.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                76.431(2)
_cell_angle_beta                 81.763(2)
_cell_angle_gamma                75.643(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1700(8)
_cell_length_b                   12.5805(11)
_cell_length_c                   19.3814(17)
_cell_measurement_reflns_used    1874
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.53
_cell_volume                     2097.0(3)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0771
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10217
_diffrn_reflns_theta_full        21.97
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_min         3.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.924
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     284
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1604P)^2^+3.0721P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2723
_reflns_number_gt                2990
_reflns_number_total             5039
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c0dt01340d.txt
_cod_data_source_block           '[Mn(mebpena)]n(ClO4)n'
_cod_database_code               7015201