pH-Dependent C-C Coupling Reactions Catalyzed by Water-Soluble Palladacyclic Aqua Catalysts in Water
Seiji Ogo; Yoshitaka Takebe; Keiji Uehara; Takayuki Yamazaki; Hidetaka Nakai; Yoshihito Watanabe; Shunichi Fukuzumi; Organometallics 25 (2006) 331–338; doi:10.1021/om0503592

data_4063325
_publ_section_title
;
 pH-Dependent C-C Coupling Reactions Catalyzed by Water-Soluble
 Palladacyclic Aqua Catalysts in Water
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              331
_journal_page_last               338
_journal_paper_doi               10.1021/om0503592
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C18 H33 F6 O3 P3 Pd'
_chemical_formula_weight         610.77
_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                95.359(8)
_cell_angle_beta                 95.705(7)
_cell_angle_gamma                99.059(6)
_cell_formula_units_Z            2
_cell_length_a                   8.821(1)
_cell_length_b                   11.261(2)
_cell_length_c                   13.800(2)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1338.7(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9910
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9979
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5684
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.0012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.10000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                5100
_reflns_number_total             5684
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C18 H33 F6 O3 P3 Pd '
_cod_database_code               4063325