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^)nickelate(II) hexahydrate
Wang, Gui-Xian; Zhang, Qi-Wei; Zhang, Fan; Acta Crystallographica Section E 68 (2012) m683–; doi:10.1107/S1600536812017722

data_2234860
_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^)nickelate(II)
 hexahydrate
;
_journal_coeditor_code           XU5517
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m683
_journal_paper_doi               10.1107/S1600536812017722
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '(C7 H7 N2 S)2 [Ni (C8 H8 O5)2], 6H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 S +), C16 H16 Ni O10 2-, 6(H2 O)'
_chemical_formula_sum            'C30 H42 N4 Ni O16 S2'
_chemical_formula_weight         837.51
_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^)nickelate(II) 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                90.2840(10)
_cell_angle_beta                 91.1920(10)
_cell_angle_gamma                99.7090(10)
_cell_formula_units_Z            1
_cell_length_a                   6.69070(10)
_cell_length_b                   10.0963(2)
_cell_length_c                   13.2283(3)
_cell_measurement_reflns_used    3486
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.54
_cell_volume                     880.57(3)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11942
_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    0.750
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.067
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.435
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3083
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0485P)^2^+0.2846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                2654
_reflns_number_total             3083
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5517.cif
_cod_data_source_block           I
_cod_database_code               2234860
_cod_database_fobs_code          2234860