Mechanistic Insights on the Copolymerization of Polar Vinyl Monomers with Neutral Ni(II) Catalysts
Andreas Berkefeld; Matthias Drexler; Heiko M. Möller; Stefan Mecking; Journal of the American Chemical Society 131 (2009) 12613–12622; doi:10.1021/ja901360b

data_4104960
_publ_contact_author_address
;University of Konstanz
Department of Chemistry
Chair of Chemical Materials Science
Prof. Dr. S. Mecking
Universitaetsstrasse 10
78457 Konstanz
Germany
;
_publ_contact_author_email       stefan.mecking@uni-konstanz.de
_publ_contact_author_name        'Stefan Mecking'
_publ_section_title
;
 Mechanistic Insights on the Copolymerization of Polar Vinyl Monomers with
 Neutral Ni(II) Catalysts
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12613
_journal_page_last               12622
_journal_paper_doi               10.1021/ja901360b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C32 H21 Cl F12 I2 N Ni O P'
_chemical_formula_weight         1042.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 101.673(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8600(9)
_cell_length_b                   14.4333(6)
_cell_length_c                   19.2986(13)
_cell_measurement_reflns_used    39121
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.46
_cell_volume                     3508.0(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      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_full        25.84
_diffrn_reflns_theta_max         25.84
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 120
_diffrn_standards_interval_time  120
_diffrn_standards_number         360
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.8249
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.974
_exptl_crystal_description       prism
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0434
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                4707
_reflns_number_total             6184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901360b_si_002.cif
_cod_data_source_block           ab3015
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4104960