Poly[[aqua(μ~5~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)(μ~4~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)dibarium] 4.5-hydrate]
Zhang, Heng-Qiang; Zheng, Xiu-Jun; Zhao, Chun-Xiang; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m671–m672; doi:10.1107/S160053681101590X

data_2230383
_publ_section_title
;
 Poly[[aqua(\m~5~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)(\m~4~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)dibarium]
 4.5-hydrate]
;
_journal_coeditor_code           JH2280
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m671
_journal_page_last               m672
_journal_paper_doi               10.1107/S160053681101590X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ba2 (C9 H4 N2 O4)2 (H2 O)], 4.5H2 O'
_chemical_formula_moiety         'C18 H10 Ba2 N4 O9, 4.5(H2 O)'
_chemical_formula_sum            'C18 H19 Ba2 N4 O13.5'
_chemical_formula_weight         782.05
_chemical_name_systematic
;
Poly[[aqua(\m~5~-1<i>H</i>-benzimidazole-5,6-dicarboxylato)(\m~4~-1<i>H</i>-
benzimidazole-5,6-dicarboxylato)dibarium] 4.5-hydrate]
;
_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                103.1860(10)
_cell_angle_beta                 92.068(2)
_cell_angle_gamma                93.032(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9331(4)
_cell_length_b                   9.5950(4)
_cell_length_c                   18.0179(7)
_cell_measurement_reflns_used    10107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      3.11
_cell_volume                     1163.94(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11398
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.443
_exptl_absorpt_correction_T_max  0.5317
_exptl_absorpt_correction_T_min  0.3962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.231
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             750
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.678
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5246
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.7294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0737
_reflns_number_gt                4749
_reflns_number_total             5246
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2280.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C18 H19 Ba2 N4 O13.50'
_cod_database_code               2230383
_cod_database_fobs_code          2230383