An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation Catalyst
Brewster, Timothy P.; Blakemore, James D.; Schley, Nathan D.; Incarvito, Christopher D.; Hazari, Nilay; Brudvig, Gary W.; Crabtree, Robert H.; Organometallics 30 (2011) 965–; doi:10.1021/om101016s

data_4063904
_publ_section_title
;
 An Iridium(IV) Species, [Cp*Ir(NHC)Cl]+, Related to a Water-Oxidation
 Catalyst
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              965
_journal_paper_doi               10.1021/om101016s
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C25 H26 Cl Ir N2 '
_chemical_formula_sum            'C25 H26 Cl Ir N2'
_chemical_formula_weight         582.17
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.247(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5206(10)
_cell_length_b                   10.4823(12)
_cell_length_c                   23.856(3)
_cell_measurement_reflns_used    11830
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      3.1
_cell_volume                     2118.1(4)
_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    SIR92
_diffrn_detector_area_resol_mean 6.85
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.046
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14194
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.461
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1136.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4843
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0137P)^2^+2.8595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                3304
_reflns_number_total             4843
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om101016s_si_002.cif
_cod_data_source_block           '_tb01'
_cod_original_cell_volume        2118.0(4)
_cod_original_formula_sum        'C25 H26 Cl Ir N2 '
_cod_database_code               4063904