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_4511630
_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         'C48 H54 Cl2 Li2 O12 P2 Pd2 S2'
_chemical_formula_sum            'C48 H54 Cl2 Li2 O12 P2 Pd2 S2'
_chemical_formula_weight         1246.55
_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                103.819(5)
_cell_angle_beta                 93.508(5)
_cell_angle_gamma                106.900(4)
_cell_formula_units_Z            1
_cell_length_a                   9.6353(6)
_cell_length_b                   10.7338(6)
_cell_length_c                   13.7048(8)
_cell_measurement_reflns_used    51098
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.25
_cell_measurement_theta_min      2.22
_cell_volume                     1303.85(14)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0509
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28991
_diffrn_reflns_theta_full        31.85
_diffrn_reflns_theta_max         31.85
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.8765
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         8896
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0299P)^2^+1.1561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0719
_reflns_number_gt                7880
_reflns_number_total             8896
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs5005954_si_002.cif
_cod_data_source_block           d:\pw436
_cod_depositor_comments
'Adding full bibliography for 4511628--4511631.cif.'
_cod_original_cell_volume        1303.85(13)
_cod_database_code               4511630