Two Schiff base derivatives of 4-amino-3-propyl-1,2,4-triazole-5-thione
McCarrick, Robert M.; Squattrito, Philip J.; Singh, Rajkumar Noren; Handa, Ram N.; Dubey, Surendra N.; Acta Crystallographica Section C 55 (1999) 2111–2114; doi:10.1107/S0108270199011397

data_2009247
_publ_section_title
;
 Two Schiff base derivatives of
 4-amino-3-propyl-1,2,4-triazole-5-thione
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2111
_journal_page_last               2114
_journal_paper_doi               10.1107/S0108270199011397
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C8 H14 N4 S '
_chemical_formula_sum            'C8 H14 N4 S'
_chemical_formula_weight         198.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                103.64(2)
_cell_angle_beta                 109.00(2)
_cell_angle_gamma                108.39(2)
_cell_formula_units_Z            2
_cell_length_a                   8.425(3)
_cell_length_b                   9.427(2)
_cell_length_c                   8.087(2)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    296
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      16.4
_cell_volume                     533.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1991)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'MITHRIL (Gilmore, 1983)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2023
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        0.50
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.255
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.23
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       0.0000050(4)
_refine_ls_extinction_method     'Zachariasen (1968) _type_2_Gaussian_isotropic'
_refine_ls_goodness_of_fit_ref   2.27
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.052
_refine_ls_shift/su_max          0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.037
_reflns_number_gt                1879
_reflns_number_total             1880
_reflns_threshold_expression     I>0
_cod_data_source_file            da1094.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 27 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        533.6(3)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C8 H14 N4 S '
_cod_database_code               2009247