Making very short O–H···Ph hydrogen bonds: the example of tetraphenylborate salts
Steiner, Thomas; Schreurs, Antoine M. M.; Lutz, Martin; Kroon, Jan; New Journal of Chemistry 25 (2001) 174–; doi:10.1039/b004932h

data_7051017
_publ_section_title
;
 Making very short O--H&#x00B7;&#x00B7;&#x00B7;Ph hydrogen bonds: the
 example of tetraphenylborate salts
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              174
_journal_paper_doi               10.1039/b004932h
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C30 H36 B N O3'
_chemical_formula_weight         469.41
_chemical_name_systematic
;
 6-ammonium-n-hexanoic acid tetraphenylborate monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.750(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.832(16)
_cell_length_b                   10.11(2)
_cell_length_c                   17.45(4)
_cell_measurement_temperature    125(2)
_cell_volume                     5282(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27080
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0553
_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^)+(0.0532P)^2^+6.7074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1250
_refine_ls_wR_factor_ref         0.1408
_reflns_number_gt                4582
_reflns_number_total             5947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004932h.txt
_cod_data_source_block           (III)
_cod_original_cell_volume        5283(16)
_cod_original_sg_symbol_H-M      'C 2 / c'
_cod_database_code               7051017