Molecular Structure of the Solvated Proton in Isolated Salts. Short, Strong, Low Barrier (SSLB) H-bonds
Daniel Stasko; Stephan P. Hoffmann; Kee-Chan Kim; Nathanael L. P. Fackler; Anna S. Larsen; Tatiana Drovetskaya; Fook S. Tham; Christopher A. Reed; Clifton E. F. Rickard; Peter D. W. Boyd; Evgenii S. Stoyanov; Journal of the American Chemical Society 124 (2002) 13869–13876; doi:10.1021/ja012671i

data_4115298
_publ_section_title
;
 Molecular Structure of the Solvated Proton in Isolated Salts. Short,
 Strong, Low Barrier (SSLB) H-bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13869
_journal_page_last               13876
_journal_paper_doi               10.1021/ja012671i
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C5 H19 B11 Cl6 O2'
_chemical_formula_weight         442.81
_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                 99.907(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.374(5)
_cell_length_b                   15.107(4)
_cell_length_c                   23.804(5)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      12.46
_cell_measurement_theta_min      2.75
_cell_volume                     8280(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.1146
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10288
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        42.76
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      0
_exptl_crystal_F_000             3552
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         8577
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0534
_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^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                4720
_reflns_number_total             8577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012671i_5.cif
_cod_data_source_block           nf5
_cod_database_code               4115298