Structure of 2,3,5-triphenyltetrazol-3-ium chloride hemipentahydrate
Uppu, Rao M.; Chikkula, Krishnaveni; Saneei, Soheil; Babu, Sainath; Fronczek, Frank R.; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 1097–1100; doi:10.1107/S205698902400940X

data_2023263
_publ_section_title
;
 Structure of 2,3,5-triphenyltetrazol-3-ium chloride hemipentahydrate
;
_journal_coeditor_code           HB8107
_journal_issue                   10
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1097
_journal_page_last               1100
_journal_paper_doi               10.1107/S205698902400940X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          'C19 H15 N4 +, Cl -, 2.5H2 O'
_chemical_formula_moiety         'C19 H15 N4 +, Cl -, 2.5(H2 O)'
_chemical_formula_sum            'C19 H20 Cl N4 O2.5'
_chemical_formula_weight         379.84
_chemical_name_systematic
;
2,3,5-Triphenyltetrazol-3-ium chloride hemipentahydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                94.808(2)
_cell_angle_beta                 104.562(2)
_cell_angle_gamma                95.408(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5599(4)
_cell_length_b                   11.8056(5)
_cell_length_c                   17.5322(7)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.62
_cell_volume                     1894.70(14)
_computing_cell_refinement
;
SAINT (Bruker, 2022)
;
_computing_data_collection
;
APEX4 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT (Bruker, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture DUO with Photon III C14'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_source         'I\mS 3.0 microfocus'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            125520
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.092
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       fragment
_exptl_crystal_F_000             796
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.666
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         15816
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+1.0730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1413
_reflns_number_gt                13259
_reflns_number_total             15816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8107.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C19 H20 Cl N4 O2.50'
_cod_database_code               2023263
_shelx_estimated_absorpt_t_min   0.961
_shelx_estimated_absorpt_t_max   0.970
_shelx_hkl_checksum              37913
_shelx_res_checksum              73545