2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate
Potgieter, Kim; Gerber, Thomas; Betz, Richard; Acta Crystallographica Section E 67 (2011) o1697–; doi:10.1107/S1600536811022847

data_2230947
_publ_section_title
;
 2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide
 monohydrate
;
_journal_coeditor_code           YK2012
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1697
_journal_paper_doi               10.1107/S1600536811022847
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C12 H9 N2 O S +, Br -, H2 O'
_chemical_formula_moiety         'C12 H9 N2 O S +, Br -, H2 O'
_chemical_formula_sum            'C12 H11 Br N2 O2 S'
_chemical_formula_weight         327.20
_chemical_name_systematic
;
2-(1,2-Dihydro-2-oxopyridin-3-yl)-1,3-benzothiazol-3-ium bromide monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                88.8080(10)
_cell_angle_beta                 83.0980(10)
_cell_angle_gamma                87.9140(10)
_cell_formula_units_Z            2
_cell_length_a                   5.6480(2)
_cell_length_b                   9.9900(3)
_cell_length_c                   11.2070(3)
_cell_measurement_reflns_used    9765
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.72
_cell_volume                     627.25(3)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11074
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.438
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.315
_exptl_crystal_size_min          0.118
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         3084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0186P)^2^+0.3513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                3004
_reflns_number_total             3084
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            yk2012.cif
_cod_data_source_block           I
_cod_database_code               2230947
_cod_database_fobs_code          2230947