Bis(benzimidazolium) diaquabis(pyridine-2,4-dicarboxylato-κ^2^<i>N</i>,<i>O</i>)manganese(II) dihydrate
Zhang, Chun-Xia; Ma, Cheng-Bing; Hu, Ming-Qiang; Chen, Chang-Neng; Liu, Qiu-Tian; Acta Crystallographica Section E 63 (2007) m1424–m1426; doi:10.1107/S1600536807016352

data_2213393
_publ_section_title
;
 Bis(benzimidazolium)
 diaquabis(pyridine-2,4-dicarboxylato-\k^2^<i>N</i>,<i>O</i>)manganese(II)
 dihydrate
;
_journal_coeditor_code           HK2212
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1424
_journal_page_last               m1426
_journal_paper_doi               10.1107/S1600536807016352
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C7 H7 N2)2 [Mn (C7 H3 O4 N)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         '2(C7 H7 N2 +), C14 H10 Mn N2 O10 2-, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Mn N6 O12'
_chemical_formula_weight         695.50
_chemical_name_systematic
;Bis(benzimidazolium)
 diaquabis(pyridine-2,4-dicarboxylato-\k^2^N,O)manganese(II)
dihydrate
;
_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                96.539(6)
_cell_angle_beta                 101.032(6)
_cell_angle_gamma                111.508(5)
_cell_formula_units_Z            1
_cell_length_a                   8.4882(18)
_cell_length_b                   9.0617(19)
_cell_length_c                   10.7716(19)
_cell_measurement_reflns_used    1565
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.82
_cell_volume                     741.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    SHELXL97
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5758
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  .949
_exptl_absorpt_correction_T_min  .882
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             359
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0612P)^2^+0.2861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                2518
_reflns_number_total             3336
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2212.cif
_cod_data_source_block           I
_cod_database_code               2213393
_cod_database_fobs_code          2213393