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_4066786
_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 H34 Ir2 '
_chemical_formula_sum            'C22 H34 Ir2'
_chemical_formula_weight         682.94
_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                68.933(5)
_cell_angle_beta                 79.531(6)
_cell_angle_gamma                67.621(5)
_cell_formula_units_Z            1
_cell_length_a                   6.7259(3)
_cell_length_b                   8.2968(3)
_cell_length_c                   10.4452(5)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     502.27(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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.026
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5548
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    13.272
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320.00
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.19
_refine_diff_density_min         -1.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2229
_refine_ls_R_factor_gt           0.0239
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0204P)^2^+1.4489P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                2103
_reflns_number_total             2229
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om100630g_si_002.cif
_cod_data_source_block           '__Ir_double-bond'
_cod_original_cell_volume        502.28(4)
_cod_original_formula_sum        'C22 H34 Ir2 '
_cod_database_code               4066786