<i>rac</i>-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid–2-amino-1,3,4-thiadiazole–water (1/1/1)
Wang, Na; Lin, Qiu-Yue; Wang, Yan-Jun; Acta Crystallographica Section E 65 (2009) o1590–; doi:10.1107/S1600536809021825

data_2222202
_publ_section_title
;
 <i>rac</i>-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic
 acid--2-amino-1,3,4-thiadiazole--water (1/1/1)
;
_journal_coeditor_code           AT2800
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1590
_journal_paper_doi               10.1107/S1600536809021825
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C8 H10 O5, C2 H3 N3 S, H2 O'
_chemical_formula_moiety         'C8 H10 O5, C2 H3 N3 S, H2 O'
_chemical_formula_sum            'C10 H15 N3 O6 S'
_chemical_formula_weight         305.31
_chemical_name_systematic
;
<i>rac</i>-7-Oxabicyclo[2.2.1]heptane-2,3-dicarboxylic
acid--2-amino-1,3,4-thiadiazole--water (1/1/1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.336(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.7678(5)
_cell_length_b                   18.4267(15)
_cell_length_c                   12.7546(11)
_cell_measurement_reflns_used    1905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.63
_cell_measurement_theta_min      1.97
_cell_volume                     1329.1(2)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10820
_diffrn_reflns_theta_full        27.63
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.274
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.086
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0460
_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^)+(0.062P)^2^+0.3174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1217
_refine_ls_wR_factor_ref         0.1332
_reflns_number_gt                2026
_reflns_number_total             2995
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2800.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2222202