Propargylic Substitution Reaction Catalyzed by Group IV (Ti, Zr, Hf)‒Ru Heterobimetallic Complexes
Miyazaki, Takamasa; Tanabe, Yoshiaki; Yuki, Masahiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Organometallics 30 (2011) 3194–; doi:10.1021/om200292p

data_4064717
_publ_section_title
;
 Propargylic Substitution Reaction Catalyzed by Group IV (Ti, Zr, Hf)--Ru
 Heterobimetallic Complexes
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3194
_journal_paper_doi               10.1021/om200292p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C37 H52 Cl3 P2 Ru Ti '
_chemical_formula_sum            'C37 H52 Cl3 P2 Ru Ti'
_chemical_formula_weight         814.09
_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                79.8881(18)
_cell_angle_beta                 74.1678(18)
_cell_angle_gamma                69.4050(19)
_cell_formula_units_Z            2
_cell_length_a                   10.0045(7)
_cell_length_b                   13.7329(9)
_cell_length_c                   15.2026(9)
_cell_measurement_reflns_used    20557
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     1873.7(2)
_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    SIR97
_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  0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            30425
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             842.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.21
_refine_diff_density_min         -2.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     404
_refine_ls_number_reflns         8540
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[2.2330\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0969
_reflns_number_gt                5141
_reflns_number_total             8540
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om200292p_si_002.cif
_cod_data_source_block           '_1c'
_cod_original_formula_sum        'C37 H52 Cl3 P2 Ru Ti '
_cod_database_code               4064717