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_4083419
_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         'C38 H50 Cl2 Li2 N4 O8 P2 Pd2 S4'
_chemical_formula_sum            'C38 H50 Cl2 Li2 N4 O8 P2 Pd2 S4'
_chemical_formula_weight         1178.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.41
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.326
_cell_length_b                   11.172
_cell_length_c                   15.729
_cell_measurement_reflns_used    0
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     2489.764
_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      280(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0584
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36094
_diffrn_reflns_theta_full        27.28
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.8163
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.376
_refine_diff_density_min         -1.102
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.66(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10763
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0950P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1594
_reflns_number_gt                7010
_reflns_number_total             10763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500400a_si_002.cif
_cod_data_source_block           1c-LiCl-dmso
_cod_depositor_comments
'Adding full bibliography for 4083417--4083420.cif.'
_cod_original_cell_volume        2489.7
_cod_original_sg_symbol_H-M      'P n'
_cod_database_code               4083419