4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Wu, Xin; Yuan, Cai-Xia; Ma, Ling; Zhai, Kai-Lu; Zhu, Miao-Li; Acta Crystallographica Section E 68 (2012) o1674–; doi:10.1107/S1600536812019745

data_2235111
_publ_section_title
;
 4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           JJ2128
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1674
_journal_paper_doi               10.1107/S1600536812019745
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H13 Br N4 O S'
_chemical_formula_moiety         'C12 H13 Br N4 O S'
_chemical_formula_sum            'C12 H13 Br N4 O S'
_chemical_formula_weight         341.23
_chemical_name_systematic
;
4-[(5-Bromo-2-hydroxybenzylidene)amino]-3-propyl-1<i>H</i>-1,2,4-triazole-
5(4<i>H</i>)-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           SHELXL-97
_cell_angle_alpha                97.406(9)
_cell_angle_beta                 92.956(10)
_cell_angle_gamma                95.916(9)
_cell_formula_units_Z            4
_cell_length_a                   8.042(5)
_cell_length_b                   13.187(8)
_cell_length_c                   13.408(8)
_cell_measurement_reflns_used    2374
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      2.51
_cell_volume                     1399.5(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 11.72
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    3.084
_exptl_absorpt_correction_T_max  0.5775
_exptl_absorpt_correction_T_min  0.4581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
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_refine_diff_density_min         -0.550
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4939
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.928
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0516P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.1017
_reflns_number_gt                3061
_reflns_number_total             4939
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jj2128.cif
_cod_data_source_block           I
_cod_database_code               2235111
_cod_database_fobs_code          2235111