Aquadibenzoato(2,2'-bipyridine)cadmium(II) monohydrate
Zhu, Long-Guan; Hu, Mao-Lin; Acta Crystallographica Section E 62 (2006) m653–m655; doi:10.1107/S1600536806005502

data_2208326
_publ_section_title
;
 Aquadibenzoato(2,2'-bipyridine)cadmium(II) monohydrate
;
_journal_coeditor_code           HB2006
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m653
_journal_page_last               m655
_journal_paper_doi               10.1107/S1600536806005502
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Cd (C7 H5 O2 )2 (C10 H8 N2) (H2 O)], H2 O'
_chemical_formula_moiety         'C24 H20 Cd N2 O5, H2 O'
_chemical_formula_sum            'C24 H22 Cd N2 O6'
_chemical_formula_weight         546.84
_chemical_name_systematic
;
Aquadibenzoato(2,2'-bipyridine)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           SHELXL-97
_cell_angle_alpha                116.1010(10)
_cell_angle_beta                 98.3480(10)
_cell_angle_gamma                91.9990(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9605(7)
_cell_length_b                   10.9160(7)
_cell_length_c                   11.8547(8)
_cell_measurement_reflns_used    3421
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.78
_cell_volume                     1138.14(13)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX 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  0.017
_diffrn_reflns_av_sigmaI/netI    0.034
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5981
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.002
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.734
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.034
_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^)+(0.0414P)^2^+0.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.084
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                3691
_reflns_number_total             3938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2006.cif
_cod_data_source_block           I
_cod_database_code               2208326