The Mechanism of Polymerization of Butadiene by "Ligand-Free" Nickel(II) Complexes
Abby R. O'Connor; Peter S. White; Maurice Brookhart; Journal of the American Chemical Society 129 (2007) 4142–4143; doi:10.1021/ja070364s

data_4109291
_publ_section_title
;
 The Mechanism of Polymerization of Butadiene by "Ligand-Free" Nickel(II)
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4142
_journal_page_last               4143
_journal_paper_doi               10.1021/ja070364s
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C32 H12 B F24, C21 H11 F12 N2 Ni'
_chemical_formula_sum            'C53 H23 B F36 N2 Ni'
_chemical_formula_weight         1441.25
_chemical_name_systematic
;

 ?

;
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 108.821(2)
_cell_angle_gamma                104.061(2)
_cell_formula_units_Z            2
_cell_length_a                   13.0417(17)
_cell_length_b                   14.5598(19)
_cell_length_c                   16.336(2)
_cell_measurement_reflns_used    3299
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      3.02
_cell_volume                     2808.0(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18128
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
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_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         9805
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_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0766
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                5862
_reflns_number_total             9805
_reflns_threshold_expression     >2sigma(I)
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