Reaction Progress Kinetic Analysis as a Tool To Reveal Ligand Effects in Ce(IV)-Driven IrCp*-Catalyzed Water Oxidation
Koelewijn, Jacobus M.; Lutz, Martin; Dzik, Wojciech I.; Detz, Remko J.; Reek, Joost N. H.; ACS Catalysis 6 (2016) 3418–; doi:10.1021/acscatal.6b00297

data_4513873
_publ_section_title
;
 Reaction Progress Kinetic Analysis as a Tool To Reveal Ligand Effects in
 Ce(IV)-Driven IrCp*-Catalyzed Water Oxidation
;
_journal_issue                   6
_journal_name_full               'ACS Catalysis'
_journal_page_first              3418
_journal_paper_doi               10.1021/acscatal.6b00297
_journal_volume                  6
_journal_year                    2016
_chemical_formula_sum            'C15 H19 Ir N2 O6 S'
_chemical_formula_weight         547.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 98.084(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7413(3)
_cell_length_b                   14.2966(6)
_cell_length_c                   15.2329(6)
_cell_measurement_reflns_used    109
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.28
_cell_measurement_theta_min      9.689
_cell_volume                     1884.75(13)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest ECO Photon 50'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28629
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         1.963
_exptl_absorpt_coefficient_mu    7.227
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.23
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.206
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.193
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.138
_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     231
_refine_ls_number_reflns         3884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0213
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0142P)^2^+4.3928P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3421
_reflns_number_total             3884
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cs6b00297_si_003.cif
_cod_data_source_block           mkoelewijn1_0m_a_sq
_cod_depositor_comments          'Adding full bibliography for 4513873.cif.'
_cod_database_code               4513873
_shelx_estimated_absorpt_t_min   0.261
_shelx_estimated_absorpt_t_max   0.538
_shelxl_version_number           2014/6
_shelx_res_checksum              52739
_shelx_hkl_checksum              54899
_shelx_fab_checksum              47302