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_7051016
_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 H40 B N O5'
_chemical_formula_weight         505.44
_chemical_name_systematic
;
 triethanolammonium tetraphenylborate dihydrate
;
_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                69.066(3)
_cell_angle_beta                 70.612(2)
_cell_angle_gamma                61.747(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2759(6)
_cell_length_b                   11.6163(4)
_cell_length_c                   13.0526(6)
_cell_measurement_temperature    125(2)
_cell_volume                     1378.77(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13145
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0400P)^2^+1.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                5125
_reflns_number_total             6323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b004932h.txt
_cod_data_source_block           (II)
_cod_original_cell_volume        1378.77(11)
_cod_database_code               7051016