Reactivity of Methacrylates in Insertion Polymerization
Thomas Rünzi; Damien Guironnet; Inigo Göttker-Schnetmann; Stefan Mecking; Journal of the American Chemical Society 132 (2010) 16623–16630; doi:10.1021/ja107538r

data_4103552
_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 885151'
_publ_contact_author_name        'Stefan Mecking'
_publ_contact_author_phone       '+49 7531 885152'
_publ_section_title
;
 Reactivity of Methacrylates in Insertion Polymerization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16623
_journal_page_last               16630
_journal_paper_doi               10.1021/ja107538r
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C54 H66 Cl2 Na2 O14 P2 Pd2 S2'
_chemical_formula_sum            'C54 H66 Cl2 Na2 O14 P2 Pd2 S2'
_chemical_formula_weight         1394.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 98.201(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.6257(8)
_cell_length_b                   11.8318(4)
_cell_length_c                   17.3191(9)
_cell_measurement_reflns_used    34777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.09
_cell_volume                     2966.4(2)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0818
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48487
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.9124
_exptl_absorpt_correction_T_min  0.7970
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.273
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.642
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                5539
_reflns_number_total             7127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja107538r_si_001.cif
_cod_data_source_block           publication_text
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4103552