Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(4-formylbenzoato-κ^2^<i>O</i>,<i>O</i>')cadmium(II) monohydrate
Zhao-Peng Deng; Shan Gao; Li-Hua Huo; Hui Zhao; Acta Crystallographica Section E 63 (2007) m2799–m2799; doi:10.1107/S160053680705115X

data_2216075
_publ_section_title
;Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(4-formylbenzoato-\k^2^<i>O</i>,<i>O</i>')cadmium(II)
 monohydrate
;
_journal_coeditor_code           NG2340
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2799
_journal_page_last               m2799
_journal_paper_doi               10.1107/S160053680705115X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd (C8 H5 O3)2 (C10 H8 N2) (H2 O)] , H2 O'
_chemical_formula_moiety         'C26 H20 Cd N2 O7 , H2 O'
_chemical_formula_sum            'C26 H22 Cd N2 O8'
_chemical_formula_weight         602.86
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^N,N')bis(4-formylbenzoato-\k^2^O,O')cadmium(II)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.878(5)
_cell_length_b                   6.3586(13)
_cell_length_c                   17.048(3)
_cell_measurement_reflns_used    18668
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      3.10
_cell_volume                     2486.9(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22518
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.10
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.8652
_exptl_absorpt_correction_T_min  0.7804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         5636
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0255P)^2^+1.4537P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0658
_reflns_number_gt                4810
_reflns_number_total             5636
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2340.cif
_cod_data_source_block           I
_cod_original_cell_volume        2486.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2216075
_cod_database_fobs_code          2216075