<i>catena</i>-Poly[[[triaquabarium(II)]-di-μ-2,4,6-trinitrophenolato-κ^3^<i>O</i>:<i>O</i>',<i>O</i>'';κ^3^<i>O</i>,<i>O</i>':<i>O</i>''] benzimidazole disolvate]
De-Yun Ma; Guo-Hua Deng; Acta Crystallographica Section E 63 (2007) m1722–m1723; doi:10.1107/S1600536807024610

data_2213667
_publ_section_title
;<i>catena</i>-Poly[[[triaquabarium(II)]-di-\m-2,4,6-trinitrophenolato-\k^3^<i>O</i>:<i>O</i>',<i>O</i>'';\k^3^<i>O</i>,<i>O</i>':<i>O</i>'']
 benzimidazole disolvate]
;
_journal_coeditor_code           BG2054
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1722
_journal_page_last               m1723
_journal_paper_doi               10.1107/S1600536807024610
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ba (C6 H2 N3 O7)2 (H2 O)3]. 2C7 H6 N2'
_chemical_formula_moiety         'C12 H9 Ba N6 O17, 2(C7 H6 N2)'
_chemical_formula_sum            'C26 H21 Ba N10 O17'
_chemical_formula_weight         882.87
_chemical_name_systematic
;
<i>catena</i>-Poly[[[triaquabarium(II)]-di-\m-2,4,6-trinitrophenolato-
\k^3^O,<i>O</i>':<i>O</i>'';\k^3^O:<i>O</i>',<i>O</i>''] benzimidazole
disolvate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.9500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.4215(6)
_cell_length_b                   6.73940(10)
_cell_length_c                   16.6695(3)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.66
_cell_volume                     3251.28(10)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEXII (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2004)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(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       '\f and \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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11230
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.7973
_exptl_absorpt_correction_T_min  0.7785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0196
_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^)+(0.0238P)^2^+2.8124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                2965
_reflns_number_total             3176
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bg2054.cif
_cod_data_source_block           I
_cod_original_cell_volume        3251.27(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2213667
_cod_database_fobs_code          2213667