Extraction of Hydrogen from Alcohols by a Methylene-Bridged Iridium(I) Dinuclear Complex Having a Short Ir−Ir Double Bond
Nakai, Hidetaka; Nakano, Saori; Imai, Shunsuke; Isobe, Kiyoshi; Organometallics 29 (2010) 4210–; doi:10.1021/om100630g

data_4066787
_publ_section_title
;
 Extraction of Hydrogen from Alcohols by a Methylene-Bridged Iridium(I)
 Dinuclear Complex Having a Short Ir&#x2212;Ir Double Bond
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4210
_journal_paper_doi               10.1021/om100630g
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C22 H36 Ir2 '
_chemical_formula_sum            'C22 H36 Ir2'
_chemical_formula_weight         684.96
_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                 101.245(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   11.1666(13)
_cell_length_b                   13.0931(15)
_cell_length_c                   14.6548(19)
_cell_measurement_reflns_used    6077
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2101.5(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22691
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    12.688
_exptl_absorpt_correction_T_max  0.218
_exptl_absorpt_correction_T_min  0.070
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280.00
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.58
_refine_diff_density_min         -2.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4799
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0706P)^2^+24.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1595
_reflns_number_gt                3719
_reflns_number_total             4799
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100630g_si_002.cif
_cod_data_source_block           '__Ir_dihydride'
_cod_original_formula_sum        'C22 H36 Ir2 '
_cod_database_code               4066787