Crystal structure of 4-ethyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl] methyl}-4H-1,2,4-triazole-3(2H)-thione, C~8~H~12~N~6~S~2~, the orthorhombic modification
Mazur, L.; Koziol, A. E.; Maliszewska-Guz, A.; Wujec, M.; Pitucha, M.; Dobosz, M.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 151–152; doi:

data_8101945
_publ_section_title
;
Crystal structure of 4-ethyl-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]
methyl}-4H-1,2,4-triazole-3(2H)-thione, C~8~H~12~N~6~S~2~, the orthorhombic 
modification
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              151
_journal_page_last               152
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'C8 H12 N6 S2'
_chemical_formula_weight         256.36
_chemical_melting_point          454
_chemical_name_systematic
;\
4-ethyl-5-[{(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl}methyl]-4H-1,2,4-\
triazole-3(2H)-thione
;
_space_group_IT_number           45
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2c'
_symmetry_space_group_name_H-M   'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.802(4)
_cell_length_b                   8.821(2)
_cell_length_c                   12.676(4)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_volume                     2437.8(10)
_computing_cell_refinement       'KM4 Software (Kuma Diffraction, 1999)'
_computing_data_collection       'KM4 Software (Kuma Diffraction, 1999)'
_computing_data_reduction        'KM4 Software (Kuma Diffraction, 1999)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97, enCIFer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.485
_diffrn_measured_fraction_theta_max 0.485
_diffrn_measurement_device_type  'Kuma KM4'
_diffrn_measurement_method       omega/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0632
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4442
_diffrn_reflns_theta_full        76.14
_diffrn_reflns_theta_max         76.14
_diffrn_reflns_theta_min         4.06
_diffrn_standards_decay_%        1.05
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.841
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.0017(2)
_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   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2466
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0389
_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^)+(0.051P)^2^+0.89P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                1775
_reflns_number_total             2466
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1741.cff
_cod_data_source_block           AM3
_cod_depositor_comments
;
 Correcting the _chemical_name_systematic data item value by replacing
 the angle brackets ('<', '>') with braces ('{', '}').

 Antanas Vaitkus,
 2018-10-12

The following automatic conversions were performed:

'_chemical_melting_point' value '454 K' was changed to '454' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.051P)^2^+0.89P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.051P)^2^+0.89P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Iba2
_cod_database_code               8101945