3-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Hawaiz, Farouq E.; Abdel-Rahman, Hamdy M.; IUCrData 2 (2017) x170153–; doi:10.1107/S2414314617001535

data_1545490
_publ_section_title
;
 3-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
;
_journal_coeditor_code           TK4029
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170153
_journal_paper_doi               10.1107/S2414314617001535
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H17 N5 S'
_chemical_formula_moiety         'C15 H17 N5 S'
_chemical_formula_sum            'C15 H17 N5 S'
_chemical_formula_weight         299.39
_chemical_name_systematic
3-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.3160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9322(2)
_cell_length_b                   15.2415(4)
_cell_length_c                   13.6694(4)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      72.4000
_cell_measurement_theta_min      2.8993
_cell_volume                     1586.06(7)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i>  (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      150.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11791
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.413
_diffrn_reflns_theta_min         4.447
_exptl_absorpt_coefficient_mu    1.814
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.066
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.207
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015<i>b</i>)
;
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0454P)^2^+0.6677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                2812
_reflns_number_total             3070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4029sup1.cif
_cod_data_source_block           I
_cod_database_code               1545490
_cod_database_fobs_code          1545490
_shelx_estimated_absorpt_t_min   0.773
_shelx_estimated_absorpt_t_max   0.890
_shelx_hkl_checksum              56201
_shelx_res_checksum              53874