1,3-Benzothiazole–oxalic acid (2/1)
Abdalsalam, Ashraf Ahmad Ali; Al-Dajani, Mohammad T.M.; Mohamed, Nornisah; Hemamalini, Madhukar; Fun, Hoong-Kun; Acta Crystallographica Section E 67 (2011) o2342–; doi:10.1107/S1600536811032260

data_2231709
_publ_section_title
;
 1,3-Benzothiazole--oxalic acid (2/1)
;
_journal_coeditor_code           TK2778
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2342
_journal_paper_doi               10.1107/S1600536811032260
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '2 (C7 H5 N S), C2 H2 O4'
_chemical_formula_moiety         '2 (C7 H5 N S), C2 H2 O4'
_chemical_formula_sum            'C16 H12 N2 O4 S2'
_chemical_formula_weight         360.40
_chemical_name_systematic
;
1,3-benzothiazole--oxalic acid (2/1)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.064(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.0231(3)
_cell_length_b                   26.039(2)
_cell_length_c                   8.5605(6)
_cell_measurement_reflns_used    3803
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      2.76
_cell_volume                     805.58(11)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type
;
Bruker APEXII DUO 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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10970
_diffrn_reflns_theta_full        33.89
_diffrn_reflns_theta_max         33.89
_diffrn_reflns_theta_min         2.76
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     112
_refine_ls_number_reflns         3204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0378
_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^)+(0.0557P)^2^+0.1124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1136
_reflns_number_gt                2417
_reflns_number_total             3204
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2778.cif
_cod_data_source_block           I
_cod_original_cell_volume        805.58(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231709
_cod_database_fobs_code          2231709