Bis(benzimidazole-κ<i>N</i>)bis(salicylato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) monohydrate
Xiao-Du Fu; Dong-Dong Lin; Duan-Jun Xu; Acta Crystallographica Section E 61 (2005) m1823–m1825; doi:10.1107/S1600536805026061

data_2206696
_publ_section_title
;Bis(benzimidazole-\k<i>N</i>)bis(salicylato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
 monohydrate
;
_journal_coeditor_code           HB6247
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1823
_journal_page_last               m1825
_journal_paper_doi               10.1107/S1600536805026061
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C7 H5 O3)2 (C7 H6 N2)2] , H2 O'
_chemical_formula_moiety         'C28 H22 Cd N4 O6 , H2 O'
_chemical_formula_sum            'C28 H24 Cd N4 O7'
_chemical_formula_weight         640.91
_chemical_name_systematic
;
Bis(benzimidazole-\kN)bis(salicylato-\k^2^O,O')cadmium(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                81.154(4)
_cell_angle_beta                 89.470(4)
_cell_angle_gamma                69.204(4)
_cell_formula_units_Z            2
_cell_length_a                   9.336(3)
_cell_length_b                   11.370(3)
_cell_length_c                   13.967(4)
_cell_measurement_reflns_used    6836
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.5
_cell_volume                     1367.9(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'Crystal Structure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7395
_diffrn_reflns_theta_full        25.2
_diffrn_reflns_theta_max         25.2
_diffrn_reflns_theta_min         2.2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      1.558
_exptl_crystal_density_method    'flotation in dibromoethane/cyclohexane'
_exptl_crystal_description       block
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.59
_refine_ls_extinction_coef       0.0028(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.068
_refine_ls_R_factor_gt           0.046
_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^)+(0.0302P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                3657
_reflns_number_total             4894
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6247.cif
_cod_data_source_block           I
_cod_original_cell_volume        1367.8(7)
_cod_database_code               2206696
_cod_database_fobs_code          2206696