Tribenzylammonium chloride
Diallo, Waly; Diop, Libasse; Plasseraud, Laurent; Cattey, Hélène; Acta Crystallographica Section E 70 (2014) o618–o619; doi:10.1107/S1600536814009246

data_2239507
_publ_section_title
;
 Tribenzylammonium chloride
;
_journal_coeditor_code           WM5019
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o618
_journal_page_last               o619
_journal_paper_doi               10.1107/S1600536814009246
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C21 H22 N +, Cl -'
_chemical_formula_moiety         'C21 H22 N +, Cl -'
_chemical_formula_sum            'C21 H22 Cl N'
_chemical_formula_weight         323.85
_chemical_name_common            'Tribenzylammonium chloride'
_chemical_name_systematic        'Tribenzylazanium chloride'
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.3833(8)
_cell_length_b                   15.3833(8)
_cell_length_c                   6.7051(3)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    115
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1374.15(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      115
_diffrn_detector_area_resol_mean '512 x 512'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1884
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.457
_diffrn_reflns_theta_min         3.402
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.9225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.120
_refine_diff_density_min         -0.111
_refine_ls_abs_structure_details
;
Flack parameter determined using 348 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2012)
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1047
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+0.8302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0514
_refine_ls_wR_factor_ref         0.0515
_reflns_number_gt                1045
_reflns_number_total             1047
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1374.15(18)
_cod_database_code               2239507
_cod_database_fobs_code          2239507
_shelx_hkl_checksum              28788
_shelx_res_checksum              3776
_shelxl_version_number           2.013