Bis(2-amino-3<i>H</i>-benzothiazolium) bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)manganate(II) hexahydrate
Wang, Na; Wen, Yi-Hang; Lin, Qiu-Yue; Feng, Jie; Acta Crystallographica Section E 66 (2010) m762–; doi:10.1107/S160053681002091X

data_2226707
_publ_section_title
;
 Bis(2-amino-3<i>H</i>-benzothiazolium)
 bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)manganate(II)
 hexahydrate
;
_journal_coeditor_code           WM2350
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m762
_journal_paper_doi               10.1107/S160053681002091X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C7 H7 N2 S)2 [Mn (C8 H8 O5)2], 6H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 S +), C16 H16 Mn O10 2-, 6(H2 O)'
_chemical_formula_sum            'C30 H42 Mn N4 O16 S2'
_chemical_formula_weight         833.76
_chemical_name_systematic
;
Bis(2-amino-3<i>H</i>-benzothiazolium)
bis(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato)manganate(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                89.5270(10)
_cell_angle_beta                 88.8310(10)
_cell_angle_gamma                81.5140(10)
_cell_formula_units_Z            1
_cell_length_a                   6.69370(10)
_cell_length_b                   10.22090(10)
_cell_length_c                   13.1163(2)
_cell_measurement_reflns_used    5204
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      1.55
_cell_volume                     887.34(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14148
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  .944
_exptl_absorpt_correction_T_min  .916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             435
_exptl_crystal_size_max          .15
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4089
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0536P)^2^+0.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                3426
_reflns_number_total             4089
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2350.cif
_cod_data_source_block           I
_cod_database_code               2226707
_cod_database_fobs_code          2226707