3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide dimethylformamide hemisolvate
Abdel-Wahab, Bakr F.; Mohamed, Hanan A.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) o1985–; doi:10.1107/S1600536812024488

data_2235682
_publ_section_title
;
 3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
 dimethylformamide hemisolvate
;
_journal_coeditor_code           XU5554
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1985
_journal_paper_doi               10.1107/S1600536812024488
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H33 N7 S, 0.5C3 H7 N O'
_chemical_formula_moiety         'C31 H33 N7 S, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C32.5 H36.5 N7.6 O0.5 S'
_chemical_formula_weight         522.26
_chemical_name_systematic
;
3-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]-<i>N</i>-phenyl-
5-[4-(piperidin-1-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
dimethylformamide hemisolvate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.665(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   42.077(4)
_cell_length_b                   5.9274(5)
_cell_length_c                   12.0737(11)
_cell_measurement_reflns_used    6358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.9222
_cell_measurement_theta_min      3.7992
_cell_volume                     2899.4(5)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10437
_diffrn_reflns_theta_full        77.13
_diffrn_reflns_theta_max         77.13
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.9382
_exptl_absorpt_correction_T_min  0.6605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.714
_refine_diff_density_min         -1.056
_refine_ls_extinction_coef       0.00150(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+29.4613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2132
_refine_ls_wR_factor_ref         0.2139
_reflns_number_gt                3229
_reflns_number_total             3317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5554.cif
_cod_data_source_block           I
_cod_original_cell_volume        2899.5(4)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C32.5 H36.5 N7.6 O0.5 S1'
_cod_database_code               2235682
_cod_database_fobs_code          2235682