The Nature of the Hydrated Proton H(aq)+ in Organic Solvents
Evgenii S. Stoyanov; Irina V. Stoyanova; Fook S. Tham; Christopher A. Reed; Journal of the American Chemical Society 130 (2008) 12128–12138; doi:10.1021/ja803535s

data_4108304
_publ_section_title
;
 The Nature of the Hydrated Proton H(aq)+ in Organic Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12128
_journal_page_last               12138
_journal_paper_doi               10.1021/ja803535s
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C4 H14 B11 Cl11 O3'
_chemical_formula_weight         619.01
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.9330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.58300(10)
_cell_length_b                   18.6893(2)
_cell_length_c                   12.2943(2)
_cell_measurement_reflns_used    9120
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      44.85
_cell_measurement_theta_min      2.23
_cell_volume                     2408.40(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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            105045
_diffrn_reflns_theta_full        45.22
_diffrn_reflns_theta_max         45.22
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7527
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         19981
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0306P)^2^+0.9345P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                14953
_reflns_number_total             19981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja803535s_si_002.cif
_cod_data_source_block           cr261_0m
_cod_database_code               4108304