Short N^+^—H···Ph hydrogen bonds in ammonium tetraphenylborate characterized by neutron diffraction
Steiner, Thomas; Mason, Sax A.; Acta Crystallographica Section B 56 (2000) 254–260; doi:10.1107/S0108768199012318

data_2102029
_publ_section_title
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 Short N^+^---H&#x00B7;&#x00B7;&#x00B7;Ph hydrogen bonds in ammonium
 tetraphenylborate characterized by neutron diffraction
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              254
_journal_page_last               260
_journal_paper_doi               10.1107/S0108768199012318
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'N H4 +,C24 H20 B -'
_chemical_formula_sum            'C24 H24 B N'
_chemical_formula_weight         337.27
_chemical_name_common            'ammonium tetraphenylborate'
_chemical_name_systematic
;
 ammonium tetraphenylborate
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1208(8)
_cell_length_b                   11.1208(8)
_cell_length_c                   8.0033(7)
_cell_measurement_reflns_used    354
_cell_measurement_temperature    20
_cell_measurement_theta_max      44.39
_cell_measurement_theta_min      3.08
_cell_volume                     989.79(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      20
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  D9
_diffrn_measurement_method       'area detector'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'ILL high flux neutron reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     .8469
_diffrn_reflns_av_R_equivalents  .0303
_diffrn_reflns_av_sigmaI/netI    .0599
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1278
_diffrn_reflns_theta_full        45.07
_diffrn_reflns_theta_max         45.07
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .064
_exptl_absorpt_correction_T_max  .826
_exptl_absorpt_correction_T_min  .761
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            'colorless transparent'
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          1.72
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          .83
_refine_diff_density_max         1.376
_refine_diff_density_min         -1.139
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   .0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          .0516
_refine_ls_R_factor_gt           .0382
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+5.0563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0659
_reflns_number_gt                639
_reflns_number_total             736
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ka0046.cif
_cod_data_source_block           lt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2102029
_cod_database_fobs_code          2102029