An Anionic N-Donor Ligand Promotes Manganese-Catalyzed Water Oxidation
Karin J. Young; Michael K. Takase; Gary W. Brudvig; Inorganic Chemistry 52 (2013) 7615–7622; doi:10.1021/ic400691e

data_4335365
_publ_section_title
;
 An Anionic N-Donor Ligand Promotes Manganese-Catalyzed Water Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7615
_journal_page_last               7622
_journal_paper_doi               10.1021/ic400691e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C20 H20 Cl Mn N6 O8'
_chemical_formula_weight         562.81
_chemical_name_systematic
; 
 ? 
;
_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                 102.026(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3103(2)
_cell_length_b                   12.7533(2)
_cell_length_c                   15.2151(11)
_cell_measurement_reflns_used    31145
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.0
_cell_volume                     2336.30(19)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r12 (Rigaku, 2011)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45780
_diffrn_reflns_theta_full        68.40
_diffrn_reflns_theta_max         68.40
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    6.184
_exptl_absorpt_correction_T_max  0.8362
_exptl_absorpt_correction_T_min  0.3710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.004
_refine_diff_density_min         -0.002
_refine_diff_density_rms         0.000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         4213
_refine_ls_number_restraints     396
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1638P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                3329
_reflns_number_total             4213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400691e_si_002.cif
_cod_data_source_block           '[Mn(PaPy3)(NO3)]ClO4'
_cod_original_cell_volume        2336.30(18)
_cod_database_code               4335365