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

data_4081234
_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         'C20 H17 Cl2 O5 P S, 2(C H Cl3)'
_chemical_formula_sum            'C22 H19 Cl8 O5 P S'
_chemical_formula_weight         710.00
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.060(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5693(7)
_cell_length_b                   14.7414(8)
_cell_length_c                   27.6507(12)
_cell_measurement_reflns_used    42657
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.97
_cell_volume                     5915.4(5)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            39308
_diffrn_reflns_theta_full        26.90
_diffrn_reflns_theta_max         26.90
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.8311
_exptl_absorpt_correction_T_min  0.7386
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.979
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0570P)^2^+8.7845P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1235
_reflns_number_gt                4661
_reflns_number_total             6312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400297x_si_001.cif
_cod_data_source_block           d:\pclligh
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4081234