Crystal structure of 1-mesityl-3-methyl-4-phenyl-1<i>H</i>-1,2,3-triazol-3-ium iodide
Canseco-González, Daniel; García, Juventino J.; Flores-Alamo, Marcos; Acta Crystallographica Section E 71 (2015) o1041–o1042; doi:10.1107/S2056989015023403

data_2241411
_publ_section_title
;
 Crystal structure of
 1-mesityl-3-methyl-4-phenyl-1<i>H</i>-1,2,3-triazol-3-ium iodide
;
_journal_coeditor_code           SU5254
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1041
_journal_page_last               o1042
_journal_paper_doi               10.1107/S2056989015023403
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C18 H20 N3 +, I -'
_chemical_formula_moiety         'C18 H20 N3 +, I -'
_chemical_formula_sum            'C18 H20 I N3'
_chemical_formula_weight         405.27
_chemical_name_systematic
;
1-Mesityl-3-methyl-4-phenyl-1<i>H</i>-1,2,3-triazol-3-ium iodide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 98.982(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6704(3)
_cell_length_b                   9.9341(3)
_cell_length_c                   22.8541(10)
_cell_measurement_reflns_used    3748
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      29.284
_cell_measurement_theta_min      4.465
_cell_volume                     1720.09(12)
_computing_cell_refinement
;
(<i>CrysAlis RED</i>; Agilent,  2013)
;
_computing_data_collection
;
(<i>CrysAlis PRO</i>; Agilent,  2013)
;
_computing_data_reduction
;
(<i>CrysAlis RED</i>; Agilent,  2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Agilent Xcalibur Atlas Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.286
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Agilent,  2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.569
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+0.4334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3374
_reflns_number_total             4073
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5254sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2241411
_cod_database_fobs_code          2241411
_shelx_estimated_absorpt_t_min   0.781
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              59262
_shelx_res_checksum              33029