3-(2-Furyl)-6-(4-methylphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine and its 6-phenyl analogue
Özbey, Süheyla; Ulusoy, Nuray; Kendi, Engin; Acta Crystallographica Section C 56 (2000) 222–224; doi:10.1107/S0108270199014079

data_2010637
_publ_section_title
;3-(2-Furyl)-6-(4-methylphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
 and its 6-phenyl analogue
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              222
_journal_page_last               224
_journal_paper_doi               10.1107/S0108270199014079
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H10 N4 O1 S1'
_chemical_formula_sum            'C14 H10 N4 O S'
_chemical_formula_weight         282.33
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 97.400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.799(2)
_cell_length_b                   9.3020(10)
_cell_length_c                   15.54370(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.19
_cell_measurement_theta_min      9.84
_cell_volume                     1261.6(3)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1993)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'MolEN and PLATON (Spek, 1990)'
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2893
_diffrn_reflns_theta_max         26.3
_diffrn_standards_decay_%        .6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .257
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_exptl_absorpt_correction_T_min  .932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y scans (Fair, 1990)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .60
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_exptl_crystal_size_min          .18
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         1986
_refine_ls_R_factor_gt           .037
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s(F^2^) + (0.02F)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .042
_reflns_number_gt                1986
_reflns_number_total             2546
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ka1344.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s(F^2^) + (0.02F)^2^ +
1]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s(F^2^) +
(0.02F)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1261.6(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H10 N4 O1 S1'
_cod_database_code               2010637
_cod_database_fobs_code          2010637