Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts
Guino-o, Marites A.; Talbot, Meghan O.; Slitts, Michael M.; Pham, Theresa N.; Audi, Maya C.; Janzen, Daron E.; Acta Crystallographica Section E 71 (2015) 628–635; doi:10.1107/S2056989015009019

data_2240696
_publ_section_title
;
 Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide
 salts
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              628
_journal_page_last               635
_journal_paper_doi               10.1107/S2056989015009019
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C11 H14 N3 +, I -'
_chemical_formula_moiety         'C11 H14 N3 +, I -'
_chemical_formula_sum            'C11 H14 I N3'
_chemical_formula_weight         315.15
_chemical_name_systematic
;
1-Isopropyl-4-phenyl-1,2,4-triazol-1-ium iodide
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.897(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.9326(11)
_cell_length_b                   17.826(3)
_cell_length_c                   12.129(2)
_cell_measurement_reflns_used    11444
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      3.43
_cell_volume                     1250.3(4)
_computing_cell_refinement
;
<i>CrystalClearSM Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClearSM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClearSM Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
CrystalStructure (Rigaku, 2010)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>, 1999)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.849
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku XtaLAB mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.447
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.776
_exptl_absorpt_correction_T_min  0.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.693
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0167P)^2^+0.5394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                2582
_reflns_number_total             2858
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zl2623sup1.cif
_cod_data_source_block           salt3
_cod_database_code               2240696
_cod_database_fobs_code          2240696
_shelx_estimated_absorpt_t_min   0.236
_shelx_estimated_absorpt_t_max   0.786
_shelx_hkl_checksum              85830
_shelx_res_checksum              73280