Metal-Ion Exchange, Small-Molecule Sensing, Selective Dye Adsorption, and Reversible Iodine Uptake of Three Coordination Polymers Constructed by a New Resorcin[4]arene-Based Tetracarboxylate.
Lv, Li Li; Yang, Jin; Zhang, Hong-Mei; Liu, Ying-Ying; Ma, Jian-Fang; Inorganic chemistry 54 (2015) 1744–1755; doi:10.1021/ic502686b

data_4342076
_publ_section_title
;
 Metal-Ion Exchange, Small-Molecule Sensing, Selective Dye Adsorption, and
 Reversible Iodine Uptake of Three Coordination Polymers Constructed by a
 New Resorcin[4]arene-Based Tetracarboxylate.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1744
_journal_page_last               1755
_journal_paper_doi               10.1021/ic502686b
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C89 H110 Cd2 N Na O24'
_chemical_formula_sum            'C89 H110 Cd2 N Na O24'
_chemical_formula_weight         1825.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 105.365(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.009(2)
_cell_length_b                   9.6038(4)
_cell_length_c                   25.0691(11)
_cell_measurement_reflns_used    5194
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1938
_cell_measurement_theta_min      2.9389
_cell_volume                     9984.7(8)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.2375
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_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  0.0642
_diffrn_reflns_av_sigmaI/netI    0.1411
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            35805
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.495
_exptl_absorpt_correction_T_max  0.9294
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.240
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.55(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1092
_refine_ls_number_reflns         20830
_refine_ls_number_restraints     2501
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1914
_refine_ls_R_factor_gt           0.0964
_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^)+(0.1397P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2814
_reflns_number_gt                10058
_reflns_number_total             20830
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic502686b_si_002.cif
_cod_data_source_block           compound-1
_cod_depositor_comments
'Adding full bibliography for 4342076--4342078.cif.'
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4342076