Formation of Chelated Counteranions Using Lewis Acidic Diboranes: Relevance to Isobutene Polymerization
Chai, Jianfang; Lewis, Stewart P.; Collins, Scott; Sciarone, Timo J. J.; Henderson, Lee D.; Chase, Preston A.; Irvine, Geoffrey J.; Piers, Warren E.; Elsegood, Mark R. J.; Clegg, William; Organometallics 26 (2007) 5667–; doi:10.1021/om700672q

data_4073846
_publ_section_title
;
 Formation of Chelated Counteranions Using Lewis Acidic Diboranes:&#x00A0;
 Relevance to Isobutene Polymerization
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5667
_journal_paper_doi               10.1021/om700672q
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C19 H15 +,C30 B2 F24 N3 -,C H2 Cl2'
_chemical_formula_sum            'C50 H17 B2 Cl2 F24 N3'
_chemical_formula_weight         1208.19
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.004(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5052(8)
_cell_length_b                   24.039(2)
_cell_length_c                   20.8556(17)
_cell_measurement_reflns_used    5718
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      27.66
_cell_measurement_theta_min      2.24
_cell_volume                     4706.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34796
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         9233
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                6494
_reflns_number_total             9233
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om700672q-file003.cif
_cod_data_source_block           wp15_compound_4e
_cod_original_cell_volume        4706.6(7)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4073846