H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional Parent Imido (NH)-Bridged Diiridium Complex
Takashi Kimura; Naoyuki Koiso; Koji Ishiwata; Shigeki Kuwata; Takao Ikariya; Journal of the American Chemical Society 133 (2011) 8880–8883; doi:10.1021/ja203538b

data_4106270
_publ_section_title
;
 H-H and N-H Bond Cleavage of Dihydrogen and Ammonia with a Bifunctional
 Parent Imido (NH)-Bridged Diiridium Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8880
_journal_page_last               8883
_journal_paper_doi               10.1021/ja203538b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C20 H34 Ir2 N, C24 H20 B '
_chemical_formula_sum            'C44 H54 B Ir2 N'
_chemical_formula_weight         992.17
_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                 94.579(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.517(3)
_cell_length_b                   20.400(5)
_cell_length_c                   14.527(4)
_cell_measurement_reflns_used    12858
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.9
_cell_volume                     3993.0(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      93.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36451
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.38
_exptl_absorpt_coefficient_mu    6.707
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.408
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_description       block
_exptl_crystal_F_000             1936.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.61
_refine_diff_density_min         -2.48
_refine_ls_extinction_coef       520(23)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     486
_refine_ls_number_reflns         9097
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 1.0060\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                6004
_reflns_number_total             9101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja203538b_si_005.cif
_cod_data_source_block           '__[(Cp*Ir)2(mu-H)2(mu-NH2)][BPh4](5)'
_cod_original_cell_volume        3993.1(17)
_cod_original_formula_sum        'C44 H54 B Ir2 N '
_cod_database_code               4106270