2-Methyl-6,7-dihydrothiazolo[3,2-<i>b</i>][1,2,4]thiadiazine 1,1-dioxide
Evain, Michel; Landreau, Cyrille; Deniaud, David; Reliquet, Alain; Meslin, Jean Claude; Acta Crystallographica Section E 58 (2002) o362–o363; doi:10.1107/S1600536802003987

data_2201123
_publ_section_title
;
 2-Methyl-6,7-dihydrothiazolo[3,2-<i>b</i>][1,2,4]thiadiazine
 1,1-dioxide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o362
_journal_page_last               o363
_journal_paper_doi               10.1107/S1600536802003987
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C6 H8 N2 O2 S2'
_chemical_formula_moiety         'C6 H8 N2 O2 S2'
_chemical_formula_sum            'C6 H8 N2 O2 S2'
_chemical_formula_weight         204.3
_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'
_cell_angle_alpha                90
_cell_angle_beta                 98.036(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.3906(8)
_cell_length_b                   8.4339(8)
_cell_length_c                   12.0900(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      12.7
_cell_volume                     847.15(14)
_computing_cell_refinement       'CELL (Stoe & Cie, 1997)'
_computing_data_collection
'CAD-4-PC (Enraf-Nonius, 1993) and EXPOSE (Stoe & Cie, 1997)'
_computing_data_reduction        'JANA2000 (Petricek & Dusek, 2000)'
_computing_molecular_graphics    ' DIAMOND (Brandenburg & Berndt, 1999)'
_computing_publication_material  JANA2000
_computing_structure_refinement  JANA2000
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Nonius CAD-4 and Stoe IPDS'
_diffrn_measurement_method       '\q/2\q and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25270
_diffrn_reflns_theta_full        35.06
_diffrn_reflns_theta_max         35.06
_diffrn_reflns_theta_min         2.45
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(JANA2000; Petricek & Dusek, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.46
_refine_ls_extinction_coef       0.93(6)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.42
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     110
_refine_ls_number_reflns         3729
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.0007
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(I)+0.0016I^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                2287
_reflns_number_total             3729
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn6025.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201123
_cod_database_fobs_code          2201123