4-[(4-Chlorobenzylidene)amino]-3-(3-hydroxypropyl)-1,2,4-triazole-5(4<i>H</i>)-thione
Kai-huang Zou; Li-Xue Zhang; Jian-Yu Jin; Hong-Ping Xiao; Kang Zhang; Acta Crystallographica Section E 62 (2006) o5773–o5774; doi:10.1107/S1600536806048057

data_2211388
_publ_section_title
4-[(4-Chlorobenzylidene)amino]-3-(3-hydroxypropyl)-1,2,4-triazole-5(4<i>H</i>)-thione
_journal_coeditor_code           FL2069
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5773
_journal_page_last               o5774
_journal_paper_doi               10.1107/S1600536806048057
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C12 H13 Cl N4 O S'
_chemical_formula_moiety         'C12 H13 Cl N4 O S'
_chemical_formula_sum            'C12 H13 Cl N4 O S'
_chemical_formula_weight         296.77
_chemical_name_systematic
;
4-[(4-Chlorobenzylidene)amino]-3-(3-hydroxypropyl)-1,2,4-triazole-5-thione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                91.610(2)
_cell_angle_beta                 97.999(2)
_cell_angle_gamma                95.695(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1880(6)
_cell_length_b                   7.5476(7)
_cell_length_c                   14.6378(14)
_cell_measurement_reflns_used    1694
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.72
_cell_volume                     673.05(11)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0135
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3560
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.436
_exptl_absorpt_correction_T_max  0.9296
_exptl_absorpt_correction_T_min  0.8914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2342
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.048P)^2^+0.3229P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1134
_reflns_number_gt                2117
_reflns_number_total             2342
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2069.cif
_cod_data_source_block           I
_cod_database_code               2211388
_cod_database_fobs_code          2211388