Synthesis, Structure, and Reactivity of (1,2,3-η3-Butadien-3-yl)palladium Complexes
Ogasawara, Masamichi; Okada, Atsushi; Watanabe, Susumu; Fan, Liyan; Uetake, Koichi; Nakajima, Kiyohiko; Takahashi, Tamotsu; Organometallics 26 (2007) 5025–; doi:10.1021/om700538p

data_4073689
_publ_section_title
;
 Synthesis, Structure, and Reactivity of
 (1,2,3-\h3-Butadien-3-yl)palladium Complexes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5025
_journal_paper_doi               10.1021/om700538p
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C67 H51 B F24 P2 Pd '
_chemical_formula_sum            'C67 H51 B F24 P2 Pd'
_chemical_formula_weight         1491.26
_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                104.254(4)
_cell_angle_beta                 90.176(3)
_cell_angle_gamma                77.2712(11)
_cell_formula_units_Z            2
_cell_length_a                   12.9774(11)
_cell_length_b                   21.5134(17)
_cell_length_c                   12.9372(7)
_cell_measurement_reflns_used    11601
_cell_measurement_temperature    298.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     3409.7(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.832
_diffrn_measured_fraction_theta_max 0.832
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19791
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.853
_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    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1500.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     865
_refine_ls_number_reflns         13015
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2757
_reflns_number_gt                9420
_reflns_number_total             13015
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om700538p-file003.cif
_cod_data_source_block           '_mo02'
_cod_original_formula_sum        'C67 H51 B F24 P2 Pd '
_cod_database_code               4073689