Iridium Dihydroxybipyridine Complexes Show That Ligand Deprotonation Dramatically Speeds Rates of Catalytic Water Oxidation
Joseph DePasquale; Ismael Nieto; Lauren E. Reuther; Corey J. Herbst-Gervasoni; Jared J. Paul; Vadym Mochalin; Matthias Zeller; Christine M. Thomas; Anthony W. Addison; Elizabeth T. Papish; Inorganic Chemistry 52 (2013) 9175–9183; doi:10.1021/ic302448d

data_4335692
_publ_contact_author_address
;3141 Chestnut St.
Drexel University
Philadelphia PA 19104 
;
_publ_contact_author_email       ep322@drexel.edu
_publ_contact_author_name        'Elizabeth T. Papish'
_publ_contact_author_phone       215-895-2666
_publ_section_title
;
 Iridium Dihydroxybipyridine Complexes Show That Ligand Deprotonation
 Dramatically Speeds Rates of Catalytic Water Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9175
_journal_page_last               9183
_journal_paper_doi               10.1021/ic302448d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C21 H27 Cl2 Ir N2 O3'
_chemical_formula_weight         618.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.595(4)
_cell_length_b                   12.004(4)
_cell_length_c                   12.727(4)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.14
_cell_measurement_theta_min      2.33
_cell_volume                     2229.7(12)
_computing_cell_refinement       'Apex2 v2011.2-0'
_computing_data_collection       'Apex2 v2011.2-0 (Bruker, 2011)'
_computing_data_reduction        'Apex2 v2011.2-0'
_computing_molecular_graphics    'SHELXTL 6.14'
_computing_publication_material  'SHELXTL 6.14'
_computing_structure_refinement  'SHELXTL 6.14'
_computing_structure_solution
'SHELXTL 6.14 (Bruker, 2000-2003; Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\w 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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            47280
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         31.43
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.251
_exptl_absorpt_correction_T_max  0.7463
_exptl_absorpt_correction_T_min  0.4170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2  v2011.2-0 (Bruker, 2011)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_description       plate
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         3700
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0161
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0189P)^2^+2.2744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0394
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                3522
_reflns_number_total             3700
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302448d_si_002_2.cif
_cod_data_source_block           complex2_11mz157_0m
_cod_original_cell_volume        2230.0(11)
_cod_database_code               4335692