7-Methyl-3-methylthio-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazin-7-ium-4-ide 1,1-Dioxide Zwitterion
Dupont, L.; de Tullio, P.; Pirotte, B.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 2416–2417; doi:10.1107/S0108270195008031

data_2004181
_publ_section_title
;7-Methyl-3-methylthio-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazin-7-ium-4-ide
 1,1-Dioxide Zwitterion
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2416
_journal_page_last               2417
_journal_paper_doi               10.1107/S0108270195008031
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H9 N3 O2 S2'
_chemical_formula_weight         243.30
_chemical_name_systematic
;
7-Methyl-3-methylsulfanyl-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-Dioxide
Inner Salt
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                82.557(9)
_cell_angle_beta                 83.195(7)
_cell_angle_gamma                84.162(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3767(7)
_cell_length_b                   8.1696(7)
_cell_length_c                   8.5483(7)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.31
_cell_measurement_theta_min      27.85
_cell_volume                     505.27(8)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe-Siemens AED 4-circle'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1378
_diffrn_reflns_theta_max         57.44
_diffrn_reflns_theta_min         5.25
_diffrn_standards_decay_%        2.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    4.668
_exptl_absorpt_correction_T_max  0.3561
_exptl_absorpt_correction_T_min  0.2437
_exptl_absorpt_correction_type
'semi-empirical via \y scan (Stoe & Cie, 1987c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.375
_refine_ls_extinction_coef       0.102(6)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_hydrogen_treatment
;
H atoms were restrained (included as riding atoms)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.179
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0739P)^2^ + 0.3378P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1297
_refine_ls_wR_factor_obs         0.1145
_reflns_number_observed          1276
_reflns_number_total             1378
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1194.cif
_cod_data_source_block           sm0124
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2004181