Mechanistic Studies on the Water-Oxidizing Reaction of Homogeneous Manganese-Based Catalysts: Isolation and Characterization of a Suggested Catalytic Intermediate
Gustav Berggren; Anders Thapper; Ping Huang; Lars Eriksson; Stenbjörn Styring; Magnus F. Anderlund; Inorganic Chemistry 50 (2011) 3425–3430; doi:10.1021/ic102336a

data_4324853
_publ_contact_author             'Lars Eriksson'
_publ_contact_author_email       lerik@struc.su.se
_publ_section_title
;
 Mechanistic Studies on the Water-Oxidizing Reaction of Homogeneous
 Manganese-Based Catalysts: Isolation and Characterization of a Suggested
 Catalytic Intermediate
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3425
_journal_page_last               3430
_journal_paper_doi               10.1021/ic102336a
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C34 H42 Mn2 N8 O6, 2(Cl O4), 2(H2 O) '
_chemical_formula_sum            'C34 H46 Cl2 Mn2 N8 O16'
_chemical_formula_weight         1003.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.91(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.347(19)
_cell_length_b                   18.283(17)
_cell_length_c                   10.754(9)
_cell_measurement_reflns_used    14615
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.53
_cell_volume                     2024(5)
_computing_cell_refinement       'XDS (Kabsch, 2008)'
_computing_data_collection       MARCCD
_computing_data_reduction        'XDS (Kabsch, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  MARCCD
_diffrn_measurement_method       '\f scan'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'Beamline I911-5, Maxlab'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.90830
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14658
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       prism
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.840
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0017(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+7.0443P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1624
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                2296
_reflns_number_total             2471
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic102336a_si_002_1.cif
_cod_data_source_block           gb447
_cod_original_cell_volume        2024(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4324853