<i>catena</i>-Poly[[bis[4,4'-oxydibenzoato(1‒)]cadmium(II)]-μ-1,2-di-4-pyridylethylene]
Yin, De-Wu; Xiao, Hong-Ping; Acta Crystallographica Section E 61 (2005) m708–m710; doi:10.1107/S1600536805008007

data_2205592
_publ_section_title
<i>catena</i>-Poly[[bis[4,4'-oxydibenzoato(1--)]cadmium(II)]-\m-1,2-di-4-pyridylethylene]
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m708
_journal_page_last               m710
_journal_paper_doi               10.1107/S1600536805008007
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C14 H9 O5)2 (C12 H10 N2)]'
_chemical_formula_moiety         'C40 H28 Cd N2 O10'
_chemical_formula_sum            'C40 H28 Cd N2 O10'
_chemical_formula_weight         809.04
_chemical_name_systematic
;
catena-Poly[[bis[4,4'-oxydibenzoato(1-)]cadmium(II)]-\m-1,2-di-4-
pyridylethylene]
;
_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                 111.848(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.991(2)
_cell_length_b                   5.9448(5)
_cell_length_c                   21.5013(18)
_cell_measurement_reflns_used    2129
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.68
_cell_measurement_theta_min      2.45
_cell_volume                     3439.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            8724
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0560
_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^)+(0.0547P)^2^+3.4154P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2784
_reflns_number_total             3098
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6058.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2205592
_cod_database_fobs_code          2205592