New Family of Weakly Coordinating Anions
Robert E. LaPointe; Gordon R. Roof; Khalil A. Abboud; Jerzy Klosin; Journal of the American Chemical Society 122 (2000) 9560–9561; doi:10.1021/ja002664e

data_4116174
_publ_section_title
;
 New Family of Weakly Coordinating Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9560
_journal_page_last               9561
_journal_paper_doi               10.1021/ja002664e
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C49 H27 B2 F30 N3 O'
_chemical_formula_weight         1265.36
_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                78.194(1)
_cell_angle_beta                 79.992(1)
_cell_angle_gamma                87.845(1)
_cell_formula_units_Z            4
_cell_length_a                   13.4968(8)
_cell_length_b                   17.822(1)
_cell_length_c                   21.321(1)
_cell_measurement_temperature    173(2)
_cell_volume                     4943.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-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    0.0808
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            35435
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9756
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00172(12)
_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   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1540
_refine_ls_number_reflns         22196
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                12105
_reflns_number_total             22196
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja002664e_1.cif
_cod_data_source_block           '#3'
_cod_original_cell_volume        4943.6(5)
_cod_database_code               4116174