Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis
James D. Blakemore; Nathan D. Schley; David Balcells; Jonathan F. Hull; Gerard W. Olack; Christopher D. Incarvito; Odile Eisenstein; Gary W. Brudvig; Robert H. Crabtree; Journal of the American Chemical Society 132 (2010) 16017–16029; doi:10.1021/ja104775j

data_4103487
_publ_contact_author_address
;
     Department of Chemistry
     Yale University
     225 Prospect St
     PO Box 208107
     New Haven, CT 06520-8107
     USA
;
_publ_contact_author_email       robert.crabtree@yale.edu
_publ_contact_author_fax         '+203 432 6144'
_publ_contact_author_name        'Dr. Robert H Crabtree'
_publ_contact_author_phone       '+203 432 3925'
_publ_section_title
;
 Half-Sandwich Iridium Complexes for Homogeneous Water-Oxidation Catalysis
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16017
_journal_page_last               16029
_journal_paper_doi               10.1021/ja104775j
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C7 H11 I2 Ir O S '
_chemical_formula_sum            'C7 H11 I2 Ir O S'
_chemical_formula_weight         589.25
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.516(5)
_cell_length_b                   12.003(5)
_cell_length_c                   7.566(3)
_cell_measurement_reflns_used    5797
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      3.2
_cell_volume                     1136.6(8)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7710
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    17.354
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1040.00
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.59
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1082 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.015(5)
_refine_ls_extinction_coef       0.00209(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2478
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0102P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0400
_reflns_number_gt                2330
_reflns_number_total             2478
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja104775j_si_002_2.cif
_cod_data_source_block           CpIrI2(DMSO)
_cod_original_cell_volume        1136.6(7)
_cod_original_formula_sum        'C7 H11 I2 Ir O S '
_cod_database_code               4103487