Crystal structure of 4-amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Vu Quoc, Trung; Nguyen Ngoc, Linh; Do Truc, Vy; Duong Khanh, Linh; Ha Manh, Hung; Thang Pham, Chien; Van Meervelt, Luc; Acta Crystallographica Section E 73 (2017) 1389–1392; doi:10.1107/S2056989017012191

data_2242299
_publ_section_title
;
 Crystal structure of
 4-amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_journal_coeditor_code           ZP2023
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1389
_journal_page_last               1392
_journal_paper_doi               10.1107/S2056989017012191
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C7 H8 N4 S2'
_chemical_formula_moiety         'C7 H8 N4 S2'
_chemical_formula_sum            'C7 H8 N4 S2'
_chemical_formula_weight         212.29
_chemical_name_systematic
;
4-Amino-3-(thiophen-3-ylmethyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.081(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6904(4)
_cell_length_b                   13.0429(7)
_cell_length_c                   9.0220(4)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.65
_cell_measurement_theta_min      3.08
_cell_volume                     904.95(8)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27159
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.692
_diffrn_reflns_theta_min         2.745
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.081
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.354
_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     143
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0367P)^2^+0.3687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2536
_reflns_number_total             2784
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zp2023sup1.cif
_cod_data_source_block           I
_cod_database_code               2242299
_cod_database_fobs_code          2242299