Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole-κ<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-κ<i>O</i>^1^)cadmium dihydrate
Zhao, Lei; Liu, Bingtao; Jin, Guanghua; Meng, Xiangru; Acta Crystallographica Section E 68 (2012) m139–m140; doi:10.1107/S1600536812000384

data_2233663
_publ_section_title
;
 Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole-\k<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-\k<i>O</i>^1^)cadmium
 dihydrate
;
_journal_coeditor_code           WM2579
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m139
_journal_page_last               m140
_journal_paper_doi               10.1107/S1600536812000384
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (C10 H5 O8)2 (C10 H9 N5)2 (H2 O)2], 2H2 O'
_chemical_formula_moiety         'C40 H32 Cd N10 O18, 2(H2 O1)'
_chemical_formula_sum            'C40 H36 Cd N10 O20'
_chemical_formula_weight         1089.19
_chemical_name_systematic
;
Diaquabis{1-[(1<i>H</i>-benzimidazol-2-yl)methyl]-1<i>H</i>-1,2,4-triazole-
\k<i>N</i>^4^}bis(2,4,5-tricarboxybenzoato-\k<i>O</i>^1^)cadmium 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                75.98(3)
_cell_angle_beta                 82.55(3)
_cell_angle_gamma                70.60(3)
_cell_formula_units_Z            1
_cell_length_a                   7.7005(15)
_cell_length_b                   8.6131(17)
_cell_length_c                   17.460(3)
_cell_measurement_reflns_used    3785
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      2.4081
_cell_volume                     1058.2(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2004)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn CCD'
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12522
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9134
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku/MSC, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             554
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.646
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0457P)^2^+0.6556P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                4758
_reflns_number_total             4987
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2579.cif
_cod_data_source_block           I
_cod_original_cell_volume        1058.2(3)
_cod_database_code               2233663
_cod_database_fobs_code          2233663