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_4103488
_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         'C16 H35 Cl2 Ir N2 O2 '
_chemical_formula_sum            'C16 H35 Cl2 Ir N2 O2'
_chemical_formula_weight         550.59
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.066(6)
_cell_angle_beta                 86.709(5)
_cell_angle_gamma                82.824(6)
_cell_formula_units_Z            4
_cell_length_a                   9.195(2)
_cell_length_b                   14.501(4)
_cell_length_c                   15.944(4)
_cell_measurement_reflns_used    6814
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2103.7(9)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21990
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    6.628
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1088.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.79
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     448
_refine_ls_number_reflns         9521
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^+2.8892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0660
_reflns_number_gt                7791
_reflns_number_total             9521
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja104775j_si_002_3.cif
_cod_data_source_block           Cp*IrCl2(TMEDA)
_cod_original_formula_sum        'C16 H35 Cl2 Ir N2 O2 '
_cod_database_code               4103488