Bis(2-amino-1,3-benzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmate hexahydrate
Zhang, Fan; Lin, Qiu-Yue; Chen, Ling-Ling; Ke, Jun-Gang; Acta Crystallographica Section E 68 (2012) m818–; doi:10.1107/S1600536812022593

data_2235279
_publ_section_title
;
 Bis(2-amino-1,3-benzothiazol-3-ium)
 bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmate hexahydrate
;
_journal_coeditor_code           VN2038
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m818
_journal_paper_doi               10.1107/S1600536812022593
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H7 N2 S)2 [Cd (C8 H8 O5)2], 6H2 O'
_chemical_formula_moiety         'C16 H16 Cd O10, 2(C7 H7 N2 S), 6(H2 O)'
_chemical_formula_sum            'C30 H42 Cd N4 O16 S2'
_chemical_formula_weight         891.23
_chemical_name_systematic
;
Bis(2-amino-1,3-benzothiazol-3-ium)
bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)cadmate hexahydrate
;
_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                89.039(7)
_cell_angle_beta                 89.004(7)
_cell_angle_gamma                82.062(7)
_cell_formula_units_Z            1
_cell_length_a                   6.6990(8)
_cell_length_b                   10.3103(10)
_cell_length_c                   13.0979(13)
_cell_measurement_reflns_used    3684
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.56
_cell_volume                     895.76(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12401
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  .957
_exptl_absorpt_correction_T_min  .927
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             458
_exptl_crystal_size_max          .118
_exptl_crystal_size_mid          .078
_exptl_crystal_size_min          .055
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_gt           0.0292
_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^)+(0.0329P)^2^+0.3371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0699
_reflns_number_gt                2782
_reflns_number_total             3138
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2038.cif
_cod_data_source_block           I
_cod_database_code               2235279
_cod_database_fobs_code          2235279