<i>trans</i>-Iodo(<i>p</i>-iodophenyl)bis(triphenylphosphine)palladium(II)
Gniewek, Andrzej; Ziółkowski, Józef J.; Lis, Tadeusz; Acta Crystallographica Section E 62 (2006) m1428–m1430; doi:10.1107/S1600536806018903

data_2209117
_publ_section_title
;
 <i>trans</i>-Iodo(<i>p</i>-iodophenyl)bis(triphenylphosphine)palladium(II)
;
_journal_coeditor_code           CF2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1428
_journal_page_last               m1430
_journal_paper_doi               10.1107/S1600536806018903
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C6 H4 I) I (C18 H15 P)2]'
_chemical_formula_moiety         'C42 H34 I2 P2 Pd'
_chemical_formula_sum            'C42 H34 I2 P2 Pd'
_chemical_formula_weight         960.85
_chemical_name_systematic
;
trans-iodo(p-iodophenyl)bis(triphenylphosphine)palladium(II)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 111.49(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.194(7)
_cell_length_b                   13.375(3)
_cell_length_c                   11.419(3)
_cell_measurement_reflns_used    7476
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.50
_cell_measurement_theta_min      3.00
_cell_volume                     3580.4(18)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Kuma KM-4 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         37.50
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.36
_exptl_absorpt_correction_T_max  0.713
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         4.32
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         8814
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.033P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.060
_refine_ls_wR_factor_ref         0.064
_reflns_number_gt                6153
_reflns_number_total             8814
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2209117
_cod_database_fobs_code          2209117