(2<i>Z</i>,3<i>Z</i>)-3,4-Dihydro-2<i>H</i>-1,4-benzothiazine-2,3-dione dioxime dihydrate
Kakanejadifard, Ali; Amani, Vahid; Acta Crystallographica Section E 64 (2008) o1628–; doi:10.1107/S1600536808023301

data_2219051
_publ_section_title
;
 (2<i>Z</i>,3<i>Z</i>)-3,4-Dihydro-2<i>H</i>-1,4-benzothiazine-2,3-dione
 dioxime dihydrate
;
_journal_coeditor_code           HK2502
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1628
_journal_paper_doi               10.1107/S1600536808023301
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C8 H7 N3 O2 S , 2H2 O'
_chemical_formula_moiety         'C8 H7 N3 O2 S , 2H2 O'
_chemical_formula_sum            'C8 H11 N3 O4 S'
_chemical_formula_weight         245.26
_chemical_name_systematic
;(2<i>Z</i>,3<i>Z</i>)-3,4-Dihydro-2<i>H</i>-1,4-benzothiazine-2,3-dione
 dioxime
dihydrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.1636(18)
_cell_length_b                   9.8195(18)
_cell_length_c                   24.165(4)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      2.5
_cell_volume                     2174.4(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_sigmaI/netI    0.0622
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15018
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0534P)^2^+0.01P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1072
_reflns_number_gt                1482
_reflns_number_total             2337
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2502.cif
_cod_data_source_block           I
_cod_database_code               2219051
_cod_database_fobs_code          2219051