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_4106268
_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 H32 Ir2 N, C24 H20 B, C H2 Cl2 '
_chemical_formula_sum            'C45 H54 B Cl2 Ir2 N'
_chemical_formula_weight         1075.08
_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                81.67(2)
_cell_angle_beta                 80.053(18)
_cell_angle_gamma                83.00(2)
_cell_formula_units_Z            2
_cell_length_a                   9.722(7)
_cell_length_b                   12.154(9)
_cell_length_c                   18.628(13)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      2.6
_cell_volume                     2135(3)
_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 0.935
_diffrn_measured_fraction_theta_max 0.804
_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  0.045
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18706
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.29
_exptl_absorpt_coefficient_mu    6.401
_exptl_absorpt_correction_T_max  0.147
_exptl_absorpt_correction_T_min  0.108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_description       block
_exptl_crystal_F_000             1048.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         6.28
_refine_diff_density_min         -3.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     483
_refine_ls_number_reflns         9173
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0034Fo^2^ + 0.9650\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1722
_reflns_number_gt                7288
_reflns_number_total             9174
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja203538b_si_003.cif
_cod_data_source_block
'__[(Cp*Ir)2(mu-H)(mu-NH)][BPh4].CH2Cl2(3.CH2Cl2)'
_cod_original_cell_volume        2134(3)
_cod_original_formula_sum        'C45 H54 B Cl2 Ir2 N '
_cod_database_code               4106268