The crystal structure of 5-(2-(4-fluorophenyl)hydrazono)-4-methyl-2-((3-(5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)methylene) hydrazono)-2,5-dihydrothiazole dimethylformamide monosolvate, C30H25FN10S⋅C3H7NO
Alotaibi, Abdullah A.; Abdel-Wahab, Bakr F.; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.; Zeitschrift für Kristallographie - New Crystal Structures 235 (2020) 915–917; doi:10.1515/ncrs-2020-0101

data_8105330
_publ_section_title
;
 The crystal structure of
 5-(2-(4-fluorophenyl)hydrazono)-4-methyl-2-((3-(5-methyl-1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)methylene)
 hydrazono)-2,5-dihydrothiazole dimethylformamide monosolvate,
 C30H25FN10S&#x22C5;C3H7NO
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              915
_journal_page_last               917
_journal_paper_doi               10.1515/ncrs-2020-0101
_journal_volume                  235
_journal_year                    2020
_chemical_formula_moiety         'C30 H25 F N10 S, C3 H7 N O'
_chemical_formula_sum            'C33 H32 F N11 O S'
_chemical_formula_weight         649.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                99.412(4)
_cell_angle_beta                 110.024(5)
_cell_angle_gamma                105.904(5)
_cell_formula_units_Z            2
_cell_length_a                   10.9189(6)
_cell_length_b                   12.3898(7)
_cell_length_c                   13.9206(7)
_cell_measurement_reflns_used    6615
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.9290
_cell_measurement_theta_min      3.4320
_cell_volume                     1631.17(18)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'WinGX and ORTEP [4]'
_computing_publication_material  'WinGX and ORTEP [4]'
_computing_structure_refinement  'SHELXL-2018 [3]'
_computing_structure_solution    'SHELXS [2]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device_type  '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  0.0391
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.871
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.871
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.854
_diffrn_reflns_theta_min         2.927
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.990
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.313
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0536
_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^)+(0.0536P)^2^+0.3930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1471
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2020-0101_suppl.cif
_cod_data_source_block           bmk1782
_cod_original_cell_volume        1631.17(17)
_cod_database_code               8105330
_shelx_estimated_absorpt_t_min   0.954
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4