4-Amino-5-tetradecylamino-4<i>H</i>-1,2,4-triazol-1-ium chloride
El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.; IUCrData 1 (2016) x161819–; doi:10.1107/S2414314616018198

data_1544582
_publ_section_title
;
 4-Amino-5-tetradecylamino-4<i>H</i>-1,2,4-triazol-1-ium chloride
;
_journal_coeditor_code           HB4094
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161819
_journal_paper_doi               10.1107/S2414314616018198
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C16 H34 N5 +, Cl +'
_chemical_formula_moiety         'C16 H34 N5 +, Cl +'
_chemical_formula_sum            'C16 H34 Cl N5'
_chemical_formula_weight         331.93
_chemical_name_systematic
;
4-Amino-5-tetradecylamino-4<i>H</i>-1,2,4-triazol-1-ium chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 105.031(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5980(6)
_cell_length_b                   7.0666(2)
_cell_length_c                   13.3909(4)
_cell_measurement_reflns_used    8831
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      4.24
_cell_volume                     1973.85(10)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14321
_diffrn_reflns_theta_full        68.000
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         4.239
_exptl_absorpt_coefficient_mu    1.736
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3808
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0443
_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^)+(0.0529P)^2^+0.6009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1211
_reflns_number_gt                3006
_reflns_number_total             3808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4094sup1.cif
_cod_data_source_block           I
_cod_database_code               1544582
_cod_database_fobs_code          1544582
_shelx_estimated_absorpt_t_min   0.633
_shelx_estimated_absorpt_t_max   0.950
_shelx_hkl_checksum              94996
_shelx_res_checksum              48660