A novel cadmium(II) coordination polymer with biphenyl-3,3',4,4'-tetracarboxylic acid and 4,4'-bipyridine
Xiang-Rong Hao; Zhong-Min Su; Ya-Hui Zhao; Kui-Zhan Shao; Yong Wang; Acta Crystallographica Section C 61 (2005) m469–m471; doi:10.1107/S0108270105028751

data_2015166
_publ_section_title
;
 A novel cadmium(II) coordination polymer with
 biphenyl-3,3',4,4'-tetracarboxylic acid and 4,4'-bipyridine
;
_journal_coeditor_code           HJ1069
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m469
_journal_page_last               m471
_journal_paper_doi               10.1107/S0108270105028751
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C16 H8 O8) (C10 H8 N2)2], 0.35H2 O'
_chemical_formula_moiety         'C36 H24 Cd N4 O8, 0.35H2 O'
_chemical_formula_sum            'C36 H24.7 Cd N4 O8.35'
_chemical_formula_weight         759.34
_chemical_name_systematic
;
poly[[bis(4,4'-bipyridine-\kN)cadmium(II)]-\m~3~-4,4'-dicarboxybiphenyl-
3,3'-dicarboxylato] 0.352-hydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.413(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   12.101(5)
_cell_length_b                   24.379(5)
_cell_length_c                   10.679(5)
_cell_measurement_reflns_used    18569
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      1.69
_cell_volume                     3037(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.946
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_sigmaI/netI    0.1862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.67
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  10
_diffrn_standards_number         156
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1534
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.640
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.036P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                3097
_reflns_number_total             7162
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1069.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C36 H24.70 Cd N4 O8.35'
_cod_database_code               2015166