The Structure of the H3O+ Hydronium Ion in Benzene
Evgenii S. Stoyanov; Stephan P. Hoffmann; Kee-Chan Kim; Fook S. Tham; Christopher A. Reed; Journal of the American Chemical Society 127 (2005) 7664–7665; doi:10.1021/ja050401k

data_4111725
_publ_section_title
;
 The Structure of the H3O+ Hydronium Ion in Benzene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7664
_journal_page_last               7665
_journal_paper_doi               10.1021/ja050401k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C25 H28 B11 Cl11 O'
_chemical_formula_weight         853.33
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.906(3)
_cell_angle_beta                 80.344(3)
_cell_angle_gamma                75.092(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4895(14)
_cell_length_b                   12.4160(17)
_cell_length_c                   17.999(3)
_cell_measurement_reflns_used    739
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      28.41
_cell_measurement_theta_min      2.37
_cell_volume                     1958.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      233(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0462
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28485
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.804
_exptl_absorpt_correction_T_max  0.8822
_exptl_absorpt_correction_T_min  0.7607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      0
_exptl_crystal_description       'Prism frag'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9700
_refine_ls_number_restraints     216
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0472P)^2^+0.5646P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                6936
_reflns_number_total             9700
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja050401ksi20050120_060332.cif
_cod_data_source_block           cr661s
_cod_database_code               4111725