Tris(pentafluorophenyl)borane adducts of substituted imidazoles: conformational features and chemical behavior upon deprotonation
Vagedes, Dominik; Erker, Gerhard; Kehr, Gerald; Bergander, Klaus; Kataeva, Olga; Fröhlich, Roland; Grimme, Stefan; Mück-Lichtenfeld, Christian; Dalton Transactions  (2003) 1337–; doi:10.1039/b210030b

data_7012322
_publ_section_title
;
 Tris(pentafluorophenyl)borane adducts of substituted imidazoles:
 conformational features and chemical behavior upon deprotonation
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1337
_journal_paper_doi               10.1039/b210030b
_journal_year                    2003
_chemical_formula_sum            'C26 H23 B N2'
_chemical_formula_weight         374.27
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 123.12(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.155(2)
_cell_length_b                   14.400(1)
_cell_length_c                   17.119(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      44.70
_cell_measurement_theta_min      39.88
_cell_volume                     4161.2(8)
_computing_cell_refinement       'Express (Nonius B.V., 1994)'
_computing_data_collection       'Express (Nonius B.V., 1994)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8590
_diffrn_reflns_theta_full        74.20
_diffrn_reflns_theta_max         74.20
_diffrn_reflns_theta_min         4.04
_diffrn_standards_decay_%        0.7
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.527
_exptl_absorpt_correction_T_max  0.9492
_exptl_absorpt_correction_T_min  0.8796
_exptl_absorpt_correction_type   'empirical via \y scan data'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.033
_refine_ls_extinction_coef       0.00051(8)
_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   1.008
_refine_ls_hydrogen_treatment    'refined as ridign atoms'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         4241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0665P)^2^+0.9894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                2791
_reflns_number_total             4241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210030b.txt
_cod_data_source_block           erk1632
_cod_original_cell_volume        4161.2(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7012322