Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)zincate hexahydrate
Zhang, Fan; Lv, Tian-Xi; Feng, Jie; Lin, Qiu-Yue; Acta Crystallographica Section E 68 (2012) m684–; doi:10.1107/S1600536812017886

data_2234652
_publ_section_title
;
 Bis(2-aminobenzothiazol-3-ium)
 bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)zincate
 hexahydrate
;
_journal_coeditor_code           HB6746
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m684
_journal_paper_doi               10.1107/S1600536812017886
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H7 N2 S)2 [Zn (C8 H8 O5)2], 6H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 S +), C16 H16 O10 Zn 2-, 6(H2 O)'
_chemical_formula_sum            'C30 H42 N4 O16 S2 Zn'
_chemical_formula_weight         844.21
_chemical_name_systematic
;
Bis(2-aminobenzothiazol-3-ium) bis(7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)zincate 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                90.172(7)
_cell_angle_beta                 91.097(7)
_cell_angle_gamma                99.251(7)
_cell_formula_units_Z            1
_cell_length_a                   6.6983(7)
_cell_length_b                   10.1497(11)
_cell_length_c                   13.2082(14)
_cell_measurement_reflns_used    2505
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.54
_cell_volume                     886.11(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.2281
_diffrn_reflns_av_sigmaI/netI    0.1597
_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       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11657
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.54
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3108
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0123P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0873
_reflns_number_gt                1839
_reflns_number_total             3108
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6746.cif
_cod_data_source_block           I
_cod_database_code               2234652
_cod_database_fobs_code          2234652