Limits of Activity: Weakly Coordinating Ligands in Arylphosphinesulfonato Palladium(II) Polymerization Catalysts
Neuwald, Boris; Ölscher, Franz; Göttker-Schnetmann, Inigo; Mecking, Stefan; Organometallics 31 (2012) 3128–; doi:10.1021/om3000339

data_4078014
_publ_section_title
;
 Limits of Activity: Weakly Coordinating Ligands in Arylphosphinesulfonato
 Palladium(II) Polymerization Catalysts
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3128
_journal_paper_doi               10.1021/om3000339
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C33 H48 O6 P2 Pd S'
_chemical_formula_sum            'C33 H48 O6 P2 Pd S'
_chemical_formula_weight         741.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 69.231(5)
_cell_angle_gamma                75.256(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0993(8)
_cell_length_b                   12.0348(8)
_cell_length_c                   13.4363(8)
_cell_measurement_reflns_used    30311
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      1.77
_cell_volume                     1749.8(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28093
_diffrn_reflns_theta_full        27.94
_diffrn_reflns_theta_max         27.94
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9082
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0344P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                6679
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3000339_si_002.cif
_cod_data_source_block           d:\gs09_041
_cod_original_cell_volume        1749.78(19)
_cod_database_code               4078014