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_4106269
_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         'C40 H62 Ir4 N2, 2(C24 H20 B), 2(C4 H8 O) '
_chemical_formula_sum            'C96 H120 B2 Ir4 N2 O2'
_chemical_formula_weight         2124.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.354(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.656(4)
_cell_length_b                   15.452(4)
_cell_length_c                   36.940(9)
_cell_measurement_reflns_used    18939
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      2.9
_cell_volume                     8351(4)
_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
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.869
_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  0.071
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            92026
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         29.00
_exptl_absorpt_coefficient_mu    6.422
_exptl_absorpt_correction_T_max  0.526
_exptl_absorpt_correction_T_min  0.407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_description       block
_exptl_crystal_F_000             4176.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.24
_refine_diff_density_min         -2.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         18041
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.9200\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                12902
_reflns_number_total             18043
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja203538b_si_004.cif
_cod_data_source_block
'__[(Cp*Ir)4(mu-H)2(mu-NH)2][BPh4]2.2THF(4.2THF)'
_cod_original_formula_sum        'C96 H120 B2 Ir4 N2 O2 '
_cod_database_code               4106269