<i>trans</i>-Dichloridobis[tris(2-methoxyphenyl)phosphine]palladium(II)
van Blerk, Charmaine; Holzapfel, Cedric W.; Acta Crystallographica Section E 65 (2009) m1342–; doi:10.1107/S1600536809040719

data_2223610
_publ_section_title
;
 <i>trans</i>-Dichloridobis[tris(2-methoxyphenyl)phosphine]palladium(II)
;
_journal_coeditor_code           BQ2163
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1342
_journal_paper_doi               10.1107/S1600536809040719
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Pd Cl2 (C42 H42 O6 P2)]'
_chemical_formula_moiety         'C42 H42 Cl2 O6 P2 Pd'
_chemical_formula_sum            'C42 H42 Cl2 O6 P2 Pd'
_chemical_formula_weight         882.00
_chemical_name_systematic
;
<i>trans</i>-Dichloridobis[tris(2-methoxyphenyl)phosphine]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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.691(2)
_cell_angle_beta                 109.275(3)
_cell_angle_gamma                108.438(2)
_cell_formula_units_Z            1
_cell_length_a                   9.1415(2)
_cell_length_b                   10.8985(3)
_cell_length_c                   12.0287(3)
_cell_measurement_reflns_used    3513
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.91
_cell_measurement_theta_min      2.27
_cell_volume                     992.26(6)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'SMART-NT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
;
X-SEED (Barbour, 2001) and Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       '\f and \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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11296
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.9306
_exptl_absorpt_correction_T_min  0.8108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(APEX2 AXScale; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.354
_refine_diff_density_min         -0.428
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                3672
_reflns_number_total             4894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bq2163.cif
_cod_data_source_block           I
_cod_original_cell_volume        992.26(5)
_cod_database_code               2223610
_cod_database_fobs_code          2223610