2-({6-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]imidazo[2,1-<i>b</i>]thiazol-5-yl}methylidene)hydrazinecarbothioamide dimethylformamide 0.25-solvate
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180087–; doi:10.1107/S2414314618000871

data_1548729
_publ_section_title
;
 2-({6-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]imidazo[2,1-<i>b</i>]thiazol-5-yl}methylidene)hydrazinecarbothioamide
 dimethylformamide 0.25-solvate
;
_journal_coeditor_code           HB4203
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x180087
_journal_paper_doi               10.1107/S2414314618000871
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          '4C17 H16 N8 S2, C3 H7 N O'
_chemical_formula_moiety         '4(C17 H16 N8 S2), C3 H7 N O'
_chemical_formula_sum            'C71 H71 N33 O S8'
_chemical_formula_weight         1659.08
_chemical_name_systematic
;2-({6-[5-Methyl-1-(4-methylphenyl)-1<i>H</i>-1,2,3-triazol-4-yl]imidazo[2,1-<i>b</i>]thiazol-5-yl}methylidene)hydrazinecarbothioamide
dimethylformamide 0.25-solvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 110.393(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.3427(14)
_cell_length_b                   13.5855(10)
_cell_length_c                   16.9385(12)
_cell_measurement_reflns_used    4302
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9420
_cell_measurement_theta_min      3.8290
_cell_volume                     3956.4(6)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012) and <i>CHEMDRAW Ultra</i> (Cambridge Soft,
2001)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22546
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.946
_diffrn_reflns_theta_min         2.422
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.996
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Agilent, 2014)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       plate
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.452
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         9646
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.687
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+2.4742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1459
_refine_ls_wR_factor_ref         0.1810
_reflns_number_gt                5318
_reflns_number_total             9646
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4203sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3956.4(5)
_cod_database_code               1548729
_shelx_estimated_absorpt_t_min   0.898
_shelx_estimated_absorpt_t_max   0.948
_shelx_hkl_checksum              78284
_shelx_res_checksum              33709
_shelxl_version_number           .2013
_cod_database_fobs_code 1548729