Multialkylation of Aqueous Ammonia with Alcohols Catalyzed by Water-Soluble Cp*Ir-Ammine Complexes
Ryoko Kawahara; Ken-ichi Fujita; Ryohei Yamaguchi; Journal of the American Chemical Society 132 (2010) 15108–15111; doi:10.1021/ja107274w

data_4103416
_publ_contact_author_email       fujitak@kagaku.mbox.media.kyoto-u.ac.jp
_publ_contact_author_name        'Ken-ichi Fujita'
_publ_section_title
;
 Multialkylation of Aqueous Ammonia with Alcohols Catalyzed by
 Water-Soluble Cp*Ir-Ammine Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15108
_journal_page_last               15111
_journal_paper_doi               10.1021/ja107274w
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C10.50 H26 I2 Ir N3 O0.50 '
_chemical_formula_sum            'C10.5 H26 I2 Ir N3 O0.5'
_chemical_formula_weight         648.37
_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                 91.0273(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.0288(4)
_cell_length_b                   10.5950(2)
_cell_length_c                   20.4550(4)
_cell_measurement_reflns_used    50652
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3689.90(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    SIR92
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.098
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54496
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    10.596
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2376.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.26
_refine_diff_density_min         -1.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.904
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     358
_refine_ls_number_reflns         5204
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0002Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0318
_reflns_number_gt                5162
_reflns_number_total             8426
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja107274w_si_002.cif
_cod_data_source_block           '_complex3_______________'
_cod_original_formula_sum        'C10.50 H26 I2 Ir N3 O0.50 '
_cod_database_code               4103416