New Fluorinated 9-Borafluorene Lewis Acids
Preston A. Chase; Warren E. Piers; Brian O. Patrick; Journal of the American Chemical Society 122 (2000) 12911–12912; doi:10.1021/ja005607u

data_4116274
_publ_section_title
;
 New Fluorinated 9-Borafluorene Lewis Acids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12911
_journal_page_last               12912
_journal_paper_doi               10.1021/ja005607u
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C35.5 H31 B F8 Zr'
_chemical_formula_weight         711.65
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             1999-11-09
_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90
_cell_angle_beta                 112.302(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.241(3)
_cell_length_b                   10.755(2)
_cell_length_c                   24.913(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     6257.2(15)
_computing_cell_refinement       'd*TREK (MSC, 1996-1998)'
_computing_data_collection       'd*TREK (MSC, 1996-1998)'
_computing_data_reduction        'd*TREK (MSC, 1996-1998)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_computing_structure_solution
;
SIR97 (Altomare, et. al. 1998)
;
_diffrn_ambient_temperature      173.2
_diffrn_detector_area_resol_mean 11.76
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03478
_diffrn_reflns_av_sigmaI/netI    0.070
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            20219
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7914
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2888.00
_exptl_crystal_size_max          0.50
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_refine_diff_density_max         1.56
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.823
_refine_ls_goodness_of_fit_ref   1.823
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_gt                4970
_reflns_number_total             10976
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ja005607u_s3.cif
_cod_data_source_block           wp002
_cod_original_cell_volume        6257(1)
_cod_original_sg_symbol_H-M      'C 2/c '
_cod_original_formula_sum        'C35.50 H31 B F8 Zr '
_cod_database_code               4116274