Oxidative Dinuclear Addition of a PdI-PdI Moiety to Arenes: Generation of μ-η3:η3-Arene-PdII2 Species
Tetsuro Murahashi; Kohei Takase; Masa-aki Oka; Sensuke Ogoshi; Journal of the American Chemical Society 133 (2011) 14908–14911; doi:10.1021/ja206076u

data_4106826
_publ_section_title
;
 Oxidative Dinuclear Addition of a PdI-PdI Moiety to Arenes: Generation of
 \m-\h3:\h3-Arene-PdII2 Species
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14908
_journal_page_last               14911
_journal_paper_doi               10.1021/ja206076u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C33.50 H30 B2 F8 N4 Pd2'
_chemical_formula_sum            'C33.5 H30 B2 F8 N4 Pd2'
_chemical_formula_weight         875.04
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.0520(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.4428(5)
_cell_length_b                   24.2164(9)
_cell_length_c                   10.8013(5)
_cell_measurement_reflns_used    17446
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.09
_cell_volume                     3451.0(2)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0699
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33650
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.117
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_description       block
_exptl_crystal_F_000             1732.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.884
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.362
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     480
_refine_ls_number_reflns         3841
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.195
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0010Fo^2^ + 1.0000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0607
_reflns_number_gt                3841
_reflns_number_total             7876
_reflns_threshold_expression     F>3.0\s(F)
_cod_data_source_file            ja206076u_si_005.cif
_cod_data_source_block           takase10
_cod_original_cell_volume        3451.0(3)
_cod_original_formula_sum        'C33.50 H30 B2 F8 N4 Pd2'
_cod_database_code               4106826