Insertion Polymerization of Acrylate
Damien Guironnet; Philipp Roesle; Thomas Rünzi; Inigo Göttker-Schnetmann; Stefan Mecking; Journal of the American Chemical Society 131 (2009) 422–423; doi:10.1021/ja808017n

data_4103781
_publ_contact_author_address
;Fachbereich Chemie
Universit\"at Konstanz
D-78457 Konstanz
;
_publ_contact_author_email       stefan.mecking@uni-konstanz.de
_publ_contact_author_fax         '++49 7531 885152'
_publ_contact_author_name        'Prof. Dr. Stefan Mecking'
_publ_contact_author_phone       '++49 7531 885151'
_publ_section_title
;
 Insertion Polymerization of Acrylate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              422
_journal_page_last               423
_journal_paper_doi               10.1021/ja808017n
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C37 H39 O8 P Pd S2, 0.5 C5 H12'
_chemical_formula_sum            'C39.5 H45 O8 P Pd S2'
_chemical_formula_weight         849.24
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.244(5)
_cell_angle_beta                 95.976(5)
_cell_angle_gamma                91.175(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2115(7)
_cell_length_b                   11.9691(7)
_cell_length_c                   15.3437(9)
_cell_measurement_reflns_used    45185
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.94
_cell_measurement_theta_min      2.01
_cell_volume                     1853.1(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ORTEP32
_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 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       '2-circle goniometer'
_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  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25251
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.7344
_exptl_absorpt_correction_T_min  0.6635
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED32'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             878
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         1.374
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         9084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0456
_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^)+(0.0260P)^2^+3.2562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                7162
_reflns_number_total             9084
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808017n_si_001.cif
_cod_data_source_block           d:\x_ray\gs08_039b
_cod_original_formula_sum        'C39.50 H45 O8 P Pd S2'
_cod_database_code               4103781