<i>trans</i>-Dichloridobis(triphenylphosphine)palladium(II)
Pons, Josefina; García-Antón, Jordi; Solans, Xavier; Font-Bardia, Mercè; Ros, Josep; Acta Crystallographica Section E 64 (2008) m621–; doi:10.1107/S1600536808008337

data_2218056
_publ_section_title
;
 <i>trans</i>-Dichloridobis(triphenylphosphine)palladium(II)
;
_journal_coeditor_code           BT2685
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m621
_journal_paper_doi               10.1107/S1600536808008337
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Pd Cl2 (C18 H15 P1)2]'
_chemical_formula_moiety         'C36 H30 Cl2 P2 Pd'
_chemical_formula_sum            'C36 H30 Cl2 P2 Pd'
_chemical_formula_weight         701.84
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis(triphenylphosphine)palladium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.71(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.296(5)
_cell_length_b                   19.889(8)
_cell_length_c                   10.621(6)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     1670.6(16)
_computing_cell_refinement       'AUTOMAR (Kabsch, 1988)'
_computing_data_collection       'MARXDS (Kabsch, 1988)'
_computing_data_reduction        'MARSCALE (Kabsch, 1988)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.763
_diffrn_measurement_device_type  'MAR345 with image-plate detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a radiation'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0875
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4898
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         33.26
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         4898
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0269P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0690
_refine_ls_wR_factor_ref         0.0769
_reflns_number_gt                3143
_reflns_number_total             4898
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2685.cif
_cod_data_source_block           I
_cod_original_cell_volume        1670.6(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218056
_cod_database_fobs_code          2218056