Mechanistic Insights on Acrylate Insertion Polymerization
Damien Guironnet; Lucia Caporaso; Boris Neuwald; Inigo Göttker-Schnetmann; Luigi Cavallo; Stefan Mecking; Journal of the American Chemical Society 132 (2010) 4418–4426; doi:10.1021/ja910760n

data_4102182
_publ_contact_author_address
;Chair of Chemical Materials Science
Department of Chemistry
University of Konstanz 
78464 Konstanz
Germany
;
_publ_contact_author_email       stefan.mecking@uni-konstanz.de
_publ_contact_author_fax         '+49 7531 88-5152'
_publ_contact_author_name        'Prof. Dr. Stefan Mecking'
_publ_contact_author_phone       '+49 7531 88-5151'
_publ_section_title
;
 Mechanistic Insights on Acrylate Insertion Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4418
_journal_page_last               4426
_journal_paper_doi               10.1021/ja910760n
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C29 H33 O9 P Pd S, 1.5(C6 H6)'
_chemical_formula_sum            'C38 H42 O9 P Pd S'
_chemical_formula_weight         812.15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.449(7)
_cell_angle_beta                 76.951(7)
_cell_angle_gamma                77.429(7)
_cell_formula_units_Z            2
_cell_length_a                   11.2956(11)
_cell_length_b                   11.9428(10)
_cell_length_c                   17.5109(16)
_cell_measurement_reflns_used    50293
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      1.77
_cell_volume                     2210.7(4)
_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 0.986
_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  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27509
_diffrn_reflns_theta_full        25.77
_diffrn_reflns_theta_max         25.77
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             838
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
;
_refine_diff_density_max         0.742
_refine_diff_density_min         -1.052
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0488
_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^)+(0.0748P)^2^+0.7133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6538
_reflns_number_total             8369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja910760n_si_001.cif
_cod_data_source_block           d:\x_ray\gs09_055
_cod_original_cell_volume        2210.7(3)
_cod_database_code               4102182