5-Methyl-<i>N</i>'-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbonyl)-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Mostafa, Mohamed S.; Khidre, Rizk E.; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x180424–; doi:10.1107/S2414314618004248

data_1549076
_publ_section_title
;
 5-Methyl-<i>N</i>'-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbonyl)-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
;
_journal_coeditor_code           HB4215
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x180424
_journal_paper_doi               10.1107/S2414314618004248
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C20 H18 N8 O2'
_chemical_formula_moiety         'C20 H18 N8 O2'
_chemical_formula_sum            'C20 H18 N8 O2'
_chemical_formula_weight         402.42
_chemical_name_systematic
5-Methyl-<i>N</i>'-(5-methyl-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbonyl)-1-phenyl-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 93.301(3)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   61.5399(18)
_cell_length_b                   11.8988(4)
_cell_length_c                   8.2661(3)
_cell_measurement_reflns_used    7925
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.2740
_cell_measurement_theta_min      3.2930
_cell_volume                     6042.8(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_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
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.874
_diffrn_measurement_device_type
'Rigaku Oxford Diffraction 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  0.0246
_diffrn_reflns_limit_h_max       79
_diffrn_reflns_limit_h_min       -86
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            28646
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.881
_diffrn_reflns_theta_min         3.007
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO, Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       needle
_exptl_crystal_F_000             2520
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.172
_exptl_crystal_size_min          0.076
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.236
_refine_ls_extinction_coef       0.00114(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0711P)^2^+3.1965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                5320
_reflns_number_total             7636
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4215sup1.cif
_cod_data_source_block           I
_cod_database_code               1549076
_cod_database_fobs_code          1549076
_shelx_estimated_absorpt_t_min   0.968
_shelx_estimated_absorpt_t_max   0.993
_shelx_hkl_checksum              6434
_shelx_res_checksum              73029