Trinuclear palladium addition to unsaturated carbocycles.
Murahashi, Tetsuro; Takase, Kohei; Usui, Kentaro; Kimura, Seita; Fujimoto, Mayu; Uemura, Tomohito; Ogoshi, Sensuke; Yamamoto, Koji; Dalton transactions (Cambridge, England : 2003) 42 (2013) 10626–10632; doi:10.1039/c3dt51018b

data_7023218
_publ_section_title
;
 Trinuclear palladium addition to unsaturated carbocycles.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10626
_journal_page_last               10632
_journal_paper_doi               10.1039/c3dt51018b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C43 H24 N6 Pd3, C6 H6, 2(B F4), C H3 N O2 '
_chemical_formula_sum            'C50 H41 B2 F8 N7 O2 Pd3'
_chemical_formula_weight         1264.73
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.662(6)
_cell_angle_beta                 65.457(4)
_cell_angle_gamma                70.420(6)
_cell_formula_units_Z            2
_cell_length_a                   12.978(5)
_cell_length_b                   14.106(5)
_cell_length_c                   14.993(6)
_cell_measurement_reflns_used    1346
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.17
_cell_volume                     2351.0(16)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23216
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.218
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1252.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.260
_refine_diff_density_min         -1.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.739
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     667
_refine_ls_number_reflns         5576
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
1986.6000 2772.2400 821.8180
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                5576
_reflns_number_total             10707
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3dt51018b.txt
_cod_data_source_block           usui17
_cod_original_cell_volume        2351.0(14)
_cod_database_code               7023218