Comparison of Amorphous Iridium Water-Oxidation Electrocatalysts Prepared from Soluble Precursors
James D. Blakemore; Nathan D. Schley; Maxwell N. Kushner-Lenhoff; Andrew M. Winter; Francis D'Souza; Robert H. Crabtree; Gary W. Brudvig; Inorganic Chemistry 51 (2012) 7749–7763; doi:10.1021/ic300764f

data_4329719
_publ_contact_author_email       gary.brudvig@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Gary W. Brudvig'
_publ_contact_author_phone       '+203 432 5202'
_publ_section_title
;
 Comparison of Amorphous Iridium Water-Oxidation Electrocatalysts Prepared
 from Soluble Precursors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7749
_journal_page_last               7763
_journal_paper_doi               10.1021/ic300764f
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'Ir C5 O7 H11 S'
_chemical_formula_sum            'C5 H11 Ir O7 S'
_chemical_formula_weight         407.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   9.60384(17)
_cell_length_b                   12.6310(2)
_cell_length_c                   15.4651(11)
_cell_measurement_reflns_used    7706
_cell_measurement_temperature    93
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      7.01
_cell_volume                     1876.01(14)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 22
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10120
_diffrn_reflns_theta_full        65.06
_diffrn_reflns_theta_max         65.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    29.221
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2009)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.885
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1580
_refine_ls_number_restraints     6
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0303P)^2^+15.1943P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                1423
_reflns_number_total             1645
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300764f_si_002_2.cif
_cod_data_source_block           CpIr(H2O)3SO4
_cod_original_formula_sum        'Ir C5 O7 H11 S'
_cod_database_code               4329719