Solid-Supported Single-Component Pd(II) Catalysts for Polar Monomer Insertion Copolymerization
Wucher, Philipp; Schwaderer, Judith B.; Mecking, Stefan; ACS Catalysis 4 (2014) 2672–; doi:10.1021/cs5005954

data_4511628
_publ_section_title
;
 Solid-Supported Single-Component Pd(II) Catalysts for Polar Monomer
 Insertion Copolymerization
;
_journal_issue                   8
_journal_name_full               'ACS Catalysis'
_journal_page_first              2672
_journal_paper_doi               10.1021/cs5005954
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C31 H34 N O6 P Pd S'
_chemical_formula_sum            'C31 H34 N O6 P Pd S'
_chemical_formula_weight         686.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.938(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7840(9)
_cell_length_b                   10.3015(5)
_cell_length_c                   19.7923(9)
_cell_measurement_reflns_used    33923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.06
_cell_volume                     3217.8(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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            46515
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.624
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0761
_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^)+(0.1271P)^2^+7.1339P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2061
_refine_ls_wR_factor_ref         0.2189
_reflns_number_gt                5215
_reflns_number_total             6842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5005954_si_002.cif
_cod_data_source_block           d:\pw431
_cod_depositor_comments
'Adding full bibliography for 4511628--4511631.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4511628