Bis[(1,1'-biphenyl-2,2'-diyl)di-<i>tert</i>-butylphosphonium] di-μ-chlorido-bis[dichloridopalladate(II)]
Arderne, Charmaine; Holzapfel, Cedric W.; Acta Crystallographica Section E 68 (2012) m1247–; doi:10.1107/S1600536812037786

data_2236210
_publ_section_title
;
 Bis[(1,1'-biphenyl-2,2'-diyl)di-<i>tert</i>-butylphosphonium]
 di-\m-chlorido-bis[dichloridopalladate(II)]
;
_journal_coeditor_code           GG2094
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1247
_journal_paper_doi               10.1107/S1600536812037786
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C20 H26 P)2 [Pd2 Cl6]'
_chemical_formula_moiety         '2(C20 H26 P +), Cl6 Pd2 2-'
_chemical_formula_sum            'C40 H52 Cl6 P2 Pd2'
_chemical_formula_weight         1020.26
_chemical_name_systematic
;
Bis[(1,1'-biphenyl-2,2'-diyl)di-<i>tert</i>-butylphosphonium]
di-\m-chlorido-bis[dichloridopalladate(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                73.0982(6)
_cell_angle_beta                 85.0900(6)
_cell_angle_gamma                82.2708(5)
_cell_formula_units_Z            1
_cell_length_a                   8.3247(2)
_cell_length_b                   11.2697(2)
_cell_length_c                   11.7004(3)
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      3.64
_cell_volume                     1039.49(4)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'<i>OLEX2</i> (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material
'<i>publCIF</i> (Westrip, 2010) and <i>PLATON</i> (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0098
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            39747
_diffrn_reflns_theta_full        28.48
_diffrn_reflns_theta_max         28.48
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_T_max  0.7741
_exptl_absorpt_correction_T_min  0.6952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(AXScale; Bruker, 2010)'
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         5184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0150
_refine_ls_R_factor_gt           0.0146
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+0.6282P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0366
_refine_ls_wR_factor_ref         0.0369
_reflns_number_gt                5088
_reflns_number_total             5184
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg2094.cif
_cod_data_source_block           I
_cod_database_code               2236210
_cod_database_fobs_code          2236210