Poly[bis[μ-4-(4-carboxyphenoxy)benzoato](μ-4,4'-oxydibenzoato)bis[μ-3-(pyridin-4-yl)-5-(pyridin-3-yl)-1<i>H</i>-1,2,4-triazole]dicadmium(II)]
Qi, Xiao-Jin; Yuan, Bing-Nian; Zhang, Kang-Long; IUCrData 1 (2016) x161092–; doi:10.1107/S2414314616010920

data_1543659
_publ_section_title
;
 Poly[bis[\m-4-(4-carboxyphenoxy)benzoato](\m-4,4'-oxydibenzoato)bis[\m-3-(pyridin-4-yl)-5-(pyridin-3-yl)-1<i>H</i>-1,2,4-triazole]dicadmium(II)]
;
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x161092
_journal_paper_doi               10.1107/S2414314616010920
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Cd2 (C14 H8 O5) (C14 H9 O5)2 (C12 H9 N5)2]'
_chemical_formula_moiety         'C66 H44 Cd2 N10 O15'
_chemical_formula_sum            'C66 H44 Cd2 N10 O15'
_chemical_formula_weight         1441.91
_chemical_name_systematic
Poly[bis[\m-4-(4-carboxyphenoxy)benzoato](\m-4,4'-oxydibenzoato)bis[\m-3-(pyridin-4-yl)-5-(pyridin-3-yl)-1<i>H</i>-1,2,4-triazole]dicadmium(II)]
_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                 108.428(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.471(3)
_cell_length_b                   7.4230(6)
_cell_length_c                   31.425(3)
_cell_measurement_reflns_used    3641
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.312
_cell_measurement_theta_min      2.382
_cell_volume                     6079.5(10)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
SMART (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14594
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2007)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0453P)^2^+0.9862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1074
_reflns_number_gt                3773
_reflns_number_total             5323
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu4008sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6079.5(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1543659
_cod_database_fobs_code 1543659