2,4,7-Trimethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazinium 1,1-Dioxide Iodide
Dupont, L.; Pirotte, B.; de Tullio, P.; Diouf, O.; Masereel, B.; Delarge, J.; Acta Crystallographica Section C 51 (1995) 2412–2414; doi:10.1107/S0108270195008006

data_2004179
_publ_contact_author
;
           Dr L. Dupont
           Unit\'e de Cristallographie
           Institut de Physique B5
           Universit\'e de Li\`ege au Sart Tilman
           B-4000 Li\`ege, Belgium
;
_publ_section_title
;2,4,7-Trimethyl-2,3-dihydro-4<i>H</i>-pyrido[4,3-<i>e</i>]-1,2,4-thiadiazinium
 1,1-Dioxide Iodide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2412
_journal_page_last               2414
_journal_paper_doi               10.1107/S0108270195008006
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H14 N3 O2 S 1+, I 1-'
_chemical_formula_sum            'C9 H14 I N3 O2 S'
_chemical_formula_weight         355.19
_chemical_name_systematic
;
 2,4,7-Trimethyl-2,3-dihydro-4H-pyrido[4,3-e]-1,2,4-thiadiazinium
 1,1-Dioxide
 Iodide
;
_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                109.410(9)
_cell_angle_beta                 107.918(6)
_cell_angle_gamma                90.336(6)
_cell_formula_units_Z            2
_cell_length_a                   7.9184(10)
_cell_length_b                   8.9446(14)
_cell_length_c                   10.861(2)
_cell_measurement_reflns_used    58
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.5
_cell_measurement_theta_min      23.7
_cell_volume                     685.31(19)
_computing_cell_refinement       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_collection       'DIF4 (Stoe & Cie, 1987a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1987b)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'StoeSiemens 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     1.54180
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2026
_diffrn_reflns_theta_max         57.53
_diffrn_reflns_theta_min         4.57
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    19.732
_exptl_absorpt_correction_T_max  0.1307
_exptl_absorpt_correction_T_min  0.0811
_exptl_absorpt_correction_type
'semi-empirical, \y scan (EMPIR; Stoe & Cie, 1987c)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.188
_refine_diff_density_min         -2.836
_refine_ls_extinction_coef       0.0087(14)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment
;
H atoms were placed at standard calculated positions and
restrained (included as riding atoms)
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         1877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0692
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.1567P)^2^+0.9261P] where P=(F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2008
_refine_ls_wR_factor_obs         0.1896
_reflns_number_observed          1703
_reflns_number_total             1881
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            pa1187.cif
_cod_data_source_block           sm0133
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(F~o~^2^)+(0.1567P)^2^+0.9261P] where P=(F~o~^2^+2F~c~^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^(F~o~^2^)+(0.1567P)^2^+0.9261P] where
P=(F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        685.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2004179