The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium iodide, C20H17N4I
Lee, Hon Man; Hung, Hsiu-Yu; Zeitschrift für Kristallographie - New Crystal Structures 238 (2023) 49–50; doi:10.1515/ncrs-2022-0437

data_8107349
_publ_section_title
;
 The crystal structure of 3-anilino-1,4-diphenyl-4H-1,2,4-triazol-1-ium
 iodide, C20H17N4I
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              49
_journal_page_last               50
_journal_paper_doi               10.1515/ncrs-2022-0437
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C20 H17 N4, I'
_chemical_formula_sum            'C20 H17 I N4'
_chemical_formula_weight         440.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 98.202(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.304(3)
_cell_length_b                   14.830(7)
_cell_length_c                   16.482(7)
_cell_measurement_reflns_used    482
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      2.4
_cell_volume                     1767.0(13)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2012) [1] '
_computing_data_collection       'APEX2 (Bruker AXS, 2012) [1]'
_computing_data_reduction        'APEX2 (Bruker AXS, 2012) [1]'
_computing_molecular_graphics    'DIAMOND 4.0 (Brandenburg, 1999)[3]'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2015) [2]'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015) [2]'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2015) [2]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_unetI/netI     0.1508
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11053
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         1.856
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'Bruker water-cooled sealed X-ray tube'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.822
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       0.0046(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0069P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1359
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2141
_reflns_number_total             3769
_reflns_threshold_expression     I>2\s
_cod_data_source_file            suppl_j_ncrs-2022-0437_suppl.cif
_cod_data_source_block           hyh06
_cod_original_cell_volume        1767.2(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8107349
_shelx_estimated_absorpt_t_min   0.712
_shelx_estimated_absorpt_t_max   0.839
_shelxl_version_number           2014-3
_shelx_res_checksum              35124
_shelx_hkl_checksum              28806
_publcif_funding_html
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