Homogeneous Catalytic System for Reversible Dehydrogenation-Hydrogenation Reactions of Nitrogen Heterocycles with Reversible Interconversion of Catalytic Species
Ryohei Yamaguchi; Chikako Ikeda; Yoshinori Takahashi; Ken-ichi Fujita; Journal of the American Chemical Society 131 (2009) 8410–8412; doi:10.1021/ja9022623

data_4104579
_publ_section_title
;
 Homogeneous Catalytic System for Reversible Dehydrogenation-Hydrogenation
 Reactions of Nitrogen Heterocycles with Reversible Interconversion of
 Catalytic Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8410
_journal_page_last               8412
_journal_paper_doi               10.1021/ja9022623
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C16 H18 Cl F3 Ir N O '
_chemical_formula_sum            'C16 H18 Cl F3 Ir N O'
_chemical_formula_weight         524.99
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.3380(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.4922(7)
_cell_length_b                   7.4836(3)
_cell_length_c                   18.1749(7)
_cell_measurement_reflns_used    12954
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1659.87(13)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15131
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    8.259
_exptl_absorpt_correction_T_max  0.084
_exptl_absorpt_correction_T_min  0.083
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    2.101
_exptl_crystal_description       block
_exptl_crystal_F_000             1000.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.74
_refine_diff_density_min         -2.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3028
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0446
_reflns_number_gt                3028
_reflns_number_total             3763
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9022623_si_001.cif
_cod_data_source_block           '_complex2c'
_cod_original_cell_volume        1659.86(13)
_cod_original_formula_sum        'C16 H18 Cl F3 Ir N O '
_cod_database_code               4104579