5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate
El-Hiti, Gamal A.; Abdel-Wahab, Bakr F.; Alotaibi, Mohammad Hayal; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; IUCrData 3 (2018) x181162–; doi:10.1107/S2414314618011628

data_1549819
_publ_section_title
;
 5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide
 monohydrate
;
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181162
_journal_paper_doi               10.1107/S2414314618011628
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C17 H18 N6 O, H2 O'
_chemical_formula_moiety         'C17 H18 N6 O, H2 O'
_chemical_formula_sum            'C17 H20 N6 O2'
_chemical_formula_weight         340.39
_chemical_name_systematic
'5-Methyl-1-(4-methylphenyl)-<i>N</i>'-[1-(1<i>H</i>-pyrrol-2-yl)ethylidene]-1<i>H</i>-1,2,3-triazole-4-carbohydrazide monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                106.577(9)
_cell_angle_beta                 100.809(9)
_cell_angle_gamma                108.208(9)
_cell_formula_units_Z            2
_cell_length_a                   7.3968(8)
_cell_length_b                   10.6475(9)
_cell_length_c                   12.7769(13)
_cell_measurement_reflns_used    2273
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.6460
_cell_measurement_theta_min      3.3460
_cell_volume                     872.83(18)
_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 and WinGX (Farrugia, 2012)
;
_computing_publication_material
;
ORTEP-3 for Windows and 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 0.998
_diffrn_measured_fraction_theta_max 0.827
_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  0.0215
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7305
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.780
_diffrn_reflns_theta_min         2.971
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       block
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.263
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.273
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0585P)^2^+0.2675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1551
_reflns_number_gt                2871
_reflns_number_total             4129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4251sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        872.83(16)
_cod_database_code               1549819
_cod_database_fobs_code          1549819
_shelx_estimated_absorpt_t_min   0.977
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              87022
_shelx_res_checksum              91735