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_4329718
_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         'C9 H19 Ir S3 O7'
_chemical_formula_sum            'C9 H19 Ir O7 S3'
_chemical_formula_weight         527.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.646(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.980(6)
_cell_length_b                   10.242(5)
_cell_length_c                   12.552(6)
_cell_measurement_reflns_used    3697
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.25
_cell_volume                     1518.3(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalClear
_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      223
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  SCX-MINI
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10525
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.255
_exptl_absorpt_correction_T_max  0.396
_exptl_absorpt_correction_T_min  0.275
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.260
_refine_diff_density_min         -1.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3480
_refine_ls_number_restraints     3
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0358P)^2^+22.0293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                2813
_reflns_number_total             3667
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic300764f_si_002_1.cif
_cod_data_source_block           CpIr(DMSO)2(H2O)SO4
_cod_original_cell_volume        1518.3(12)
_cod_original_formula_sum        'C9 H19 Ir S3 O7'
_cod_database_code               4329718