The crystal structure of 1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole, C14H10IN3
Caracelli, Ignez; Teixeira, Wystan K. O.; de Albuquerque, Danilo Yano; Schwab, Ricardo S.; Tiekink, Edward R. T.; Zeitschrift für Kristallographie - New Crystal Structures 237 (2022) 1093–1096; doi:10.1515/ncrs-2022-0408

data_8107302
_publ_section_title
;
 The crystal structure of 1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole,
 C14H10IN3
;
_journal_issue                   6
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              1093
_journal_page_last               1096
_journal_paper_doi               10.1515/ncrs-2022-0408
_journal_volume                  237
_journal_year                    2022
_chemical_formula_moiety         'C14 H10 I N3'
_chemical_formula_sum            'C14 H10 I N3'
_chemical_formula_weight         347.15
_chemical_name_systematic
;
1-(2-iodophenyl)-4-phenyl-1H-1,2,3-triazole
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0778(6)
_cell_length_b                   11.1909(10)
_cell_length_c                   14.3114(12)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      2.31
_cell_volume                     1293.72(19)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'Bruker APEX2 [2]'
_computing_data_reduction        'Bruker SAINT [2]'
_computing_molecular_graphics    'ORTEP-3 for Windows [5]'
_computing_publication_material  'SHELXL-2018/3 [4]'
_computing_structure_refinement  'SHELXL-2018/3 [4]'
_computing_structure_solution    'SIR2014      [3]'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.400
_diffrn_reflns_theta_min         2.310
_exptl_absorpt_coefficient_mu    2.460
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS [1]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       irregular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.364
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details
;
 Flack x determined using 917 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         2639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0296P)^2^+0.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0758
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.717
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                2397
_reflns_number_total             2639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_j_ncrs-2022-0408_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8107302
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.833
_shelx_res_checksum              53335
_shelx_hkl_checksum              3434