Bifunctional Perfluoroaryl Boranes: Synthesis and Coordination Chemistry with Neutral Lewis Base Donors
Preston A. Chase; Lee D. Henderson; Warren E. Piers; Masood Parvez; William Clegg; Mark R. J. Elsegood; Organometallics 25 (2006) 349–357; doi:10.1021/om050764t

data_4063260
_publ_section_title
;
 Bifunctional Perfluoroaryl Boranes: Synthesis and Coordination
 Chemistry with Neutral Lewis Base Donors
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              349
_journal_page_last               357
_journal_paper_doi               10.1021/om050764t
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C30 B2 F20, 1.5 C7 H8'
_chemical_formula_sum            'C40.5 H12 B2 F20'
_chemical_formula_weight         900.12
_chemical_name_systematic
;
 ?
;
_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   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                83.699(2)
_cell_angle_beta                 89.897(2)
_cell_angle_gamma                71.640(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9667(7)
_cell_length_b                   11.3162(7)
_cell_length_c                   16.8523(11)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.38
_cell_volume                     1792.0(2)
_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 0.968
_diffrn_measured_fraction_theta_max 0.865
_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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14384
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.008(2)
_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   1.076
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7982
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1150P)^2^+0.9349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                5964
_reflns_number_total             7982
_reflns_threshold_expression     I>2\s(I)
_cod_original_formula_sum        'C40.50 H12 B2 F20'
_cod_database_code               4063260