1,3-Benzothiazole-6-carboxamidinium chloride dihydrate
Matković-Čalogović, Dubravka; Popović, Zora; Tralić-Kulenović, Vesna; Racanè, Livio; Karminski-Zamola, Grace; Acta Crystallographica Section C 59 (2003) o190–o191; doi:10.1107/S0108270103001574

data_2013284
_publ_section_title
;
 1,3-Benzothiazole-6-carboxamidinium chloride dihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o190
_journal_page_last               o191
_journal_paper_doi               10.1107/S0108270103001574
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C8 H8 N3 S 1+, Cl 1-, 2H2 O'
_chemical_formula_moiety         'C8 H8 N3 S 1+, Cl 1-, 2H2 O'
_chemical_formula_sum            'C8 H12 Cl N3 O2 S'
_chemical_formula_weight         249.72
_chemical_melting_point          548
_chemical_name_systematic
;
Benzo-1,3-thiazole-6-carboxamidinium chloride dihydrate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9296(9)
_cell_length_b                   9.3433(5)
_cell_length_c                   7.3389(15)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.8
_cell_measurement_theta_min      12.5
_cell_volume                     1160.9(3)
_computing_cell_refinement       'X-RED (Stoe & Cie, 1995)'
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON98 (Spek, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Philips PW1100 (updated by STOE)'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Planar Graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4203
_diffrn_reflns_theta_full        30.0
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_time  90
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   '\Y scan'
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.20
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       0.083(4)
_refine_ls_extinction_expression
'Fc^*^ = kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3377
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0471P)^2^+0.0723P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2945
_reflns_number_total             3377
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1150.cif
_cod_data_source_block           I
_cod_database_code               2013284
_cod_database_fobs_code          2013284