Solution and Solid-State Characteristics of Imine Adducts with Tris(pentafluorophenyl)borane
Blackwell, James M.; Piers, Warren E.; Parvez, Masood; McDonald, Robert; Organometallics 21 (2002) 1400–; doi:10.1021/om011086n

data_4076768
_publ_section_title
;
 Solution and Solid-State Characteristics of Imine Adducts with
 Tris(pentafluorophenyl)borane
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1400
_journal_paper_doi               10.1021/om011086n
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C33 H15 B F15 N'
_chemical_formula_weight         721.27
_space_group_IT_number           2
_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                79.983(2)
_cell_angle_beta                 88.101(2)
_cell_angle_gamma                81.8331(11)
_cell_formula_units_Z            2
_cell_length_a                   9.6120(3)
_cell_length_b                   11.4664(4)
_cell_length_c                   13.4295(4)
_cell_measurement_temperature    170(2)
_cell_volume                     1442.73(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11944
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.9878
_exptl_absorpt_correction_T_min  0.9600
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         6465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0750P)^2^+0.2380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                4792
_reflns_number_total             6465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om011086n.cif
_cod_data_source_block           x32_(Compund_2-t)
_cod_database_code               4076768