Electronic Influences in Phosphinesulfonato Palladium(II) Polymerization Catalysts
Wucher, Philipp; Goldbach, Verena; Mecking, Stefan; Organometallics 32 (2013) 4516–; doi:10.1021/om400297x

data_4081231
_publ_section_title
;
 Electronic Influences in Phosphinesulfonato Palladium(II) Polymerization
 Catalysts
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              4516
_journal_paper_doi               10.1021/om400297x
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C52 H62 Cl2 Li2 O12 P2 Pd2 S2'
_chemical_formula_sum            'C52 H62 Cl2 Li2 O12 P2 Pd2 S2'
_chemical_formula_weight         1302.66
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.859(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4219(7)
_cell_length_b                   12.9147(7)
_cell_length_c                   15.6951(8)
_cell_measurement_reflns_used    49417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.13
_cell_volume                     2836.3(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_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  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40236
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.8507
_exptl_absorpt_correction_T_min  0.7860
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0217P)^2^+2.5908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                5488
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400297x_si_001.cif
_cod_data_source_block           d:\pw10_07_pmepdlicl
_cod_original_cell_volume        2836.3(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4081231