trans-Bromo(o-tolyl)bis(triphenylphosphine)palladium(II) from Crystals With and Without Stacking Faults
Cross, Ronald J.; Kennedy, Alan R.; Muir, Kenneth W.; Acta Crystallographica Section C 51 (1995) 208–210; doi:10.1107/S0108270194009042

data_2003201
_publ_section_title
;
 trans-Bromo(o-tolyl)bis(triphenylphosphine)palladium(II)
 from Crystals With and Without Stacking Faults
;
_journal_coeditor_code           HA1125
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              208
_journal_page_last               210
_journal_paper_doi               10.1107/S0108270194009042
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C43 H37 Br P2 Pd'
_chemical_formula_weight         802.04
_chemical_melting_point          478
_chemical_name_systematic
;
 trans-bromo-ortho-tolyl-bis(triphenylphosphine)palladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.200(8)
_cell_angle_beta                 92.094(9)
_cell_angle_gamma                105.191(8)
_cell_formula_units_Z            2
_cell_length_a                   11.061(1)
_cell_length_b                   12.171(1)
_cell_length_c                   14.334(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      11.7
_cell_volume                     1851.0(4)
_computing_cell_refinement       CAD4
_computing_data_collection       'CAD4 (Enraf-Nonius, 1992)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'CAMERON (Pierce & Watkin, 1994)'
_computing_publication_material  GX
_computing_structure_refinement  GX
_computing_structure_solution    'GX (Mallinson & Muir, 1985)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  C
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9777
_diffrn_reflns_theta_max         28.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        -0.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.68
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       needle
_exptl_crystal_F_000             812
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.64
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.7
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         4093
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.00023F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .054
_reflns_number_observed          4093
_reflns_number_total             9347
_reflns_observed_criterion       I>3.0\s(I)
_cod_database_code               2003201