#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102030.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2102030 loop_ _publ_author_name 'Steiner, Thomas' 'Mason, Sax A.' _publ_section_title ; Short N^+^---H···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 11.2255(15) _cell_length_b 11.2255(15) _cell_length_c 8.0745(13) _cell_measurement_reflns_used 124 _cell_measurement_temperature 293 _cell_measurement_theta_max 25.55 _cell_measurement_theta_min 3.07 _cell_volume 1017.5(3) _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full .998 _diffrn_measured_fraction_theta_max .998 _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 .0394 _diffrn_reflns_av_sigmaI/netI .0812 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 662 _diffrn_reflns_theta_full 34.79 _diffrn_reflns_theta_max 34.79 _diffrn_reflns_theta_min 3.04 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu .062 _exptl_absorpt_correction_T_max .826 _exptl_absorpt_correction_T_min .777 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour 'colorless transparent' _exptl_crystal_density_diffrn 1.101 _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 .637 _refine_diff_density_min -.572 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack .4(4) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.225 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 418 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.225 _refine_ls_R_factor_all .0842 _refine_ls_R_factor_gt .0694 _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^)+7.8251P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .1155 _reflns_number_gt 364 _reflns_number_total 418 _reflns_threshold_expression >2sigma(I) _cod_data_source_file ka0046.cif _cod_data_source_block rt _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 2102030 _cod_database_fobs_code 2102030 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' 'y, -x, -z' '-y, x, -z' '-x, y, -z' 'x, -y, -z' '-y, -x, z' 'y, x, z' 'x+1/2, y+1/2, z+1/2' '-x+1/2, -y+1/2, z+1/2' 'y+1/2, -x+1/2, -z+1/2' '-y+1/2, x+1/2, -z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-y+1/2, -x+1/2, z+1/2' 'y+1/2, x+1/2, z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_type_symbol B .0000 .0000 .0000 .0211(17) Uani d S 1 B N .0000 .0000 .5000 .0421(16) Uani d S 1 N C1 .0811(2) .0811(2) .1255(5) .0255(8) Uani d S 1 C C2 .0399(3) .1897(3) .1917(4) .0359(7) Uani d . 1 C C3 .1009(4) .2518(3) .3156(5) .0459(9) Uani d . 1 C C4 .2077(3) .2077(3) .3782(8) .0535(14) Uani d S 1 C H2 -.0444(8) .2267(7) .1447(12) .063(2) Uani d . 1 H H3 .0670(10) .3354(9) .3603(13) .081(3) Uani d . 1 H H4 .2557(11) .2557(11) .4756(17) .091(5) Uani d S 1 H H5 .0456(17) .0456(17) .437(3) .162(12) Uani d S 1 H loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_23 B .017(2) .017(2) .028(5) .000 .000 .000 N .049(3) .049(3) .027(4) .000 .000 .000 C1 .0269(11) .0269(11) .0226(15) -.0040(14) .0007(11) .0007(11) C2 .0427(16) .0307(15) .0344(13) -.0021(11) .0002(15) -.0093(14) C3 .060(2) .0385(17) .0393(17) -.0135(15) -.0004(19) -.0108(16) C4 .057(2) .057(2) .047(3) -.027(3) -.0068(18) -.0068(18) H2 .064(5) .051(4) .075(5) .011(3) -.004(5) -.016(4) H3 .091(7) .065(5) .087(7) .002(5) -.011(6) -.027(5) H4 .105(7) .105(7) .062(8) -.043(9) -.022(5) -.022(5) H5 .167(16) .167(16) .15(2) -.026(17) .060(12) .060(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' B B .0000 .2130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle C1 B C1 . 4 112.49(14) C1 B C1 . 3 112.49(14) C1 B C1 4 3 103.6(3) C1 B C1 . 2 103.6(3) C1 B C1 4 2 112.49(14) C1 B C1 3 2 112.49(14) C2 C1 C2 . 8 115.1(4) C2 C1 B . . 122.21(19) C2 C1 B 8 . 122.21(19) C3 C2 C1 . . 122.9(4) C3 C2 H2 . . 118.6(5) C1 C2 H2 . . 118.5(5) C4 C3 C2 . . 120.2(4) C4 C3 H3 . . 119.5(7) C2 C3 H3 . . 120.2(7) C3 C4 C3 8 . 118.7(5) C3 C4 H4 8 . 120.6(2) C3 C4 H4 . . 120.6(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance B C1 . 1.638(4) B C1 4 1.638(4) B C1 3 1.638(4) B C1 2 1.638(4) N H5 . .89(2) C1 C2 . 1.409(4) C1 C2 8 1.409(4) C2 C3 . 1.398(5) C2 H2 . 1.101(9) C3 C4 . 1.393(5) C3 H3 . 1.074(10) C4 C3 8 1.393(5) C4 H4 . 1.095(14) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 14496924