Isobutene Polymerization Using a Chelating Diborane Co-Initiator
Stewart P. Lewis; Nicholas J. Taylor; Warren E. Piers; Scott Collins; Journal of the American Chemical Society 125 (2003) 14686–14687; doi:10.1021/ja037725y

data_4114429
_publ_section_title
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 Isobutene Polymerization Using a Chelating Diborane Co-Initiator
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14686
_journal_page_last               14687
_journal_paper_doi               10.1021/ja037725y
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C49 H15 B2 Cl F24'
_chemical_formula_weight         1116.68
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                72.610(1)
_cell_angle_beta                 89.354(1)
_cell_angle_gamma                62.433(1)
_cell_formula_units_Z            2
_cell_length_a                   11.2135(4)
_cell_length_b                   11.7384(5)
_cell_length_c                   19.3086(8)
_cell_measurement_reflns_used    9141
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.50
_cell_volume                     2125.66(15)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX '
_diffrn_measurement_method       Omega
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            26752
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Face-indexed analytical'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_description       'Tabular plate'
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0026(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   1.593
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         12429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.593
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0100P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                10303
_reflns_number_total             12429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037725ysi20030803_124832.cif
_cod_data_source_block           b1116m
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Integration' changed to
'integration' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4114429