3-Amino-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide Monohydrate and 3-<i>tert</i>-Butyl-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide
Dupont, L.; Pirotte, B.; de Tullio, P.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 1385–1388; doi:10.1107/S0108270195000278

data_2003625
_publ_section_title
;
 3-Amino-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine 1,1-Dioxide
 Monohydrate and
 3-<i>tert</i>-Butyl-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazine
 1,1-Dioxide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1385
_journal_page_last               1388
_journal_paper_doi               10.1107/S0108270195000278
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Lab. of Medicinal Chemistry, Li\`ege'
_chemical_formula_moiety         'C6 H6 N4 O2 S, H2 O'
_chemical_formula_sum            'C6 H8 N4 O3 S'
_chemical_formula_weight         216.22
_chemical_name_systematic
;
 3-amino-4H-pyrido[4,3-e]-1,2,4-thiadiazine 1,1-dioxide monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.55(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.487(2)
_cell_length_b                   15.470(7)
_cell_length_c                   8.131(7)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.66
_cell_measurement_theta_min      18.55
_cell_volume                     887.5(9)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Stoe Siemens AED 4-circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1219
_diffrn_reflns_theta_max         59.19
_diffrn_reflns_theta_min         5.72
_diffrn_standards_decay_%        2.6
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.208
_exptl_absorpt_correction_T_max  0.7014
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   'semi-empirical (\y scan)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       prism
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.260
_refine_ls_extinction_coef       0.0104(11)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.062
_refine_ls_goodness_of_fit_obs   1.173
_refine_ls_hydrogen_treatment
; H atoms were
constrained  and included as riding atoms,  except for the 4H- atom and
water H atoms, which were kept
fixed
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_restrained_S_obs      1.173
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_obs          0.0342
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.1258P]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1035
_refine_ls_wR_factor_obs         0.1002
_reflns_number_observed          964
_reflns_number_total             1219
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1238.cif
_cod_data_source_block           c6h6n4-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0686P)^2^+0.1258P]' 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^)+(0.0686P)^2^+0.1258P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2003625