A Novel Synthesis and Crystal Structure of 2,3-Substituted-1,4-2H-tetrazolthione
Zhao, Pu Su; Jian, Fang Fang; Xiao, Hai Lian; Hou, Yu Xia; Bulletin of the Korean Chemical Society 25 (2004) 1935–1936; doi:10.5012/bkcs.2004.25.12.1935

data_1100688
_publ_section_title
;
 A Novel Synthesis and Crystal Structure of
 2,3-Substituted-1,4-2H-tetrazolthione
;
_journal_coden_ASTM              BKCSDE
_journal_issue                   12
_journal_name_full               'Bulletin of the Korean Chemical Society'
_journal_page_first              1935
_journal_page_last               1936
_journal_paper_doi               10.5012/bkcs.2004.25.12.1935
_journal_volume                  25
_journal_year                    2004
_chemical_formula_sum            'C15 H16 N4 S'
_chemical_formula_weight         142.19
_chemical_name_systematic        2,3-bis(4-methylphenyl)tetrazolidine-5-thione
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac -2'
_symmetry_space_group_name_H-M   'P m n 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.381(4)
_cell_length_b                   6.1799(12)
_cell_length_c                   6.1865(12)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     702.7(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.892
_diffrn_measured_fraction_theta_max 0.892
_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  0.0731
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2213
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             300
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_refine_diff_density_max         0.934
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_coef       0.35(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1310
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3064
_refine_ls_wR_factor_ref         0.3127
_reflns_number_gt                1036
_reflns_number_total             1310
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

    Determined systematic IUPAC name of this compound from PubMed
    entry
    https://pubchem.ncbi.nlm.nih.gov/compound/73849486?from=summary#section=Identification

    Saulius Gra\<zulis
    2014-10-30
;
_cod_original_sg_symbol_H-M      Pmn2(1)
_cod_original_formula_sum        'C7.50 H8 N2 S0.50'
_cod_database_code               1100688
_chemical_name_iupac             2,3-bis(4-methylphenyl)tetrazolidine-5-thione