(1<i>H</i>-1,3-Benzimidazole-5,6-dicarboxylic acid)(5-carboxylato-1<i>H</i>-1,3-benzimidazole-6-carboxylic acid)silver(I) monohydrate
Zhai, Hong; Acta Crystallographica Section E 65 (2009) m1483–; doi:10.1107/S1600536809044535

data_2224042
_publ_section_title
;
 (1<i>H</i>-1,3-Benzimidazole-5,6-dicarboxylic
 acid)(5-carboxylato-1<i>H</i>-1,3-benzimidazole-6-carboxylic
 acid)silver(I) monohydrate
;
_journal_coeditor_code           TK2558
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1483
_journal_paper_doi               10.1107/S1600536809044535
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Ag (C9 H5 N2 O4) (C9 H6 N2 O4)], H2 O'
_chemical_formula_moiety         'C18 H11 Ag N4 O8, H2 O'
_chemical_formula_sum            'C18 H13.02 Ag N4 O9'
_chemical_formula_weight         537.37
_chemical_name_systematic
;
(1<i>H</i>-1,3-Benzimidazole-5,6-dicarboxylic
acid)(5-carboxylato-1<i>H</i>-1,3-benzimidazole-6-carboxylic acid)silver(I)
monohydrate
;
_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
_cell_angle_beta                 99.0460(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.483(3)
_cell_length_b                   18.6398(17)
_cell_length_c                   7.2251(7)
_cell_measurement_reflns_used    2071
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      2.4
_cell_volume                     3788.2(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.044
_diffrn_reflns_av_sigmaI/netI    0.051
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10329
_diffrn_reflns_theta_full        26.0
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.4
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.807
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.885
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2145.0
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3675
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.039
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.082
_refine_ls_wR_factor_ref         0.092
_reflns_number_gt                2572
_reflns_number_total             3675
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2558.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2224042
_cod_database_fobs_code          2224042