A manganese oxido complex bearing facially coordinating trispyridyl ligands – is coordination geometry crucial for water oxidation catalysis?
Berends, Hans-Martin; Manke, Anne-Marie; Näther, Christian; Tuczek, Felix; Kurz, Philipp; Dalton Transactions 41 (2012) 6215–; doi:10.1039/c2dt30129f

data_7018965
_publ_section_title
;
 A manganese oxido complex bearing facially coordinating trispyridyl
 ligands -- is coordination geometry crucial for water oxidation
 catalysis?
;
_journal_issue                   20
_journal_name_full               'Dalton Transactions'
_journal_page_first              6215
_journal_paper_doi               10.1039/c2dt30129f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C36 H32 Mn2 N6 O5, 2(Cl O4)'
_chemical_formula_sum            'C36 H32 Cl2 Mn2 N6 O13'
_chemical_formula_weight         937.46
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 121.761(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.3151(15)
_cell_length_b                   12.4458(10)
_cell_length_c                   20.0612(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     4525.0(6)
_computing_cell_refinement       'IPDS-1 program package'
_computing_data_collection       'IPDS-1 program package'
_computing_data_reduction        'IPDS-1 program package'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  IPDS-1
_diffrn_measurement_method       'Phi 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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0685
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10190
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0036(4)
_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   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0906P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                2608
_reflns_number_total             3875
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30129f.txt
_cod_data_source_block           Complex_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7018965