<i>catena</i>-Poly[[aquabis[2-(3-benzoylphenyl)propanoato-κ^2^<i>O</i>^1^,<i>O</i>^1'^]cadmium(II)]-μ-4,4'-bipyridine-κ^2^<i>N</i>:<i>N</i>']
Jiang, Tao; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) m209–; doi:10.1107/S1600536811001280

data_2229089
_publ_section_title
;
 <i>catena</i>-Poly[[aquabis[2-(3-benzoylphenyl)propanoato-\k^2^<i>O</i>^1^,<i>O</i>^1'^]cadmium(II)]-\m-4,4'-bipyridine-\k^2^<i>N</i>:<i>N</i>']
;
_journal_coeditor_code           HG2790
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m209
_journal_paper_doi               10.1107/S1600536811001280
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd (C16 H13 O3)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C42 H36 Cd N2 O7'
_chemical_formula_sum            'C42 H36 Cd N2 O7'
_chemical_formula_weight         793.13
_chemical_name_systematic
;
<i>catena</i>-Poly[[aquabis[2-(3-benzoylphenyl)propanoato-
\k^2^<i>O</i>^1^,<i>O</i>^1'^]cadmium(II)]-\m-4,4'-bipyridine-
\k^2^<i>N</i>:<i>N</i>']
;
_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                90.00
_cell_angle_beta                 119.5390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.3242(5)
_cell_length_b                   6.2561(2)
_cell_length_c                   23.6171(4)
_cell_measurement_reflns_used    24003
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     3640.97(15)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25489
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.15
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.8749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.318
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+4.0713P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3904
_reflns_number_total             4128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2790.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2229089
_cod_database_fobs_code          2229089