Heterocycle-Substituted Phosphinesulfonato Palladium(II) Complexes for Insertion Copolymerization of Methyl Acrylate
Jian, Zhongbao; Wucher, Philipp; Mecking, Stefan; Organometallics 33 (2014) 2879–; doi:10.1021/om500400a

data_4083418
_publ_section_title
;
 Heterocycle-Substituted Phosphinesulfonato Palladium(II) Complexes for
 Insertion Copolymerization of Methyl Acrylate
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2879
_journal_paper_doi               10.1021/om500400a
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C19 H25 Cl Li O5 P Pd S5'
_chemical_formula_sum            'C19 H25 Cl Li O5 P Pd S5'
_chemical_formula_weight         673.45
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.54
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.533
_cell_length_b                   10.829
_cell_length_c                   16.673
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2670.507
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39519
_diffrn_reflns_theta_full        27.23
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.274
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.5214
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neddle
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.422
_refine_diff_density_min         -1.431
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         5891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0529
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0610P)^2^+11.1977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1272
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4948
_reflns_number_total             5891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500400a_si_002.cif
_cod_data_source_block           1b_LiCl_dmso
_cod_depositor_comments
'Adding full bibliography for 4083417--4083420.cif.'
_cod_original_cell_volume        2670.5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4083418