Catalyst Design of Vaska-Type Iridium Complexes for Highly Efficient Synthesis of π-Conjugated Enamines
Tahara, Atsushi; Miyamoto, Yasumitsu; Aoto, Ryuta; Shigeta, Keisuke; Une, Yuta; Sunada, Yusuke; Motoyama, Yukihiro; Nagashima, Hideo; Organometallics 34 (2015) 4895–; doi:10.1021/acs.organomet.5b00636

data_4087842
_publ_section_title
;
 Catalyst Design of Vaska-Type Iridium Complexes for Highly Efficient
 Synthesis of \p-Conjugated Enamines
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4895
_journal_paper_doi               10.1021/acs.organomet.5b00636
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C19 H6 Cl F36 Ir O7 P2 '
_chemical_formula_sum            'C19 H6 Cl F36 Ir O7 P2'
_chemical_formula_weight         1319.82
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.424(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   32.691(6)
_cell_length_b                   17.880(3)
_cell_length_c                   13.552(3)
_cell_measurement_reflns_used    12902
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7636(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    SIR97
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.077
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30271
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    3.875
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4992.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.48
_refine_diff_density_min         -1.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8725
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0001Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0895
_reflns_number_gt                7758
_reflns_number_total             8725
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om5b00636_si_002.cif
_cod_data_source_block           '_Ir(P(OCH(CF3)2)3)2(CO)Cl'
_cod_original_cell_volume        7636(2)
_cod_original_formula_sum        'C19 H6 Cl F36 Ir O7 P2 '
_cod_database_code               4087842