A Family of Capsule-Based Coordination Polymers Constructed from a New Tetrakis(1,2,4-triazol-ylmethyl)resorcin[4]arene Cavitand and Varied Dicarboxylates for Selective Metal-Ion Exchange and Luminescent Properties
Hu, Yu-Jing; Yang, Jin; Liu, Ying-Ying; Song, Shuyan; Ma, Jian-Fang; Crystal Growth & Design 15 (2015) 3822–; doi:10.1021/acs.cgd.5b00469

data_4513367
_publ_section_title
;
 A Family of Capsule-Based Coordination Polymers Constructed from a New
 Tetrakis(1,2,4-triazol-ylmethyl)resorcin[4]arene Cavitand and Varied
 Dicarboxylates for Selective Metal-Ion Exchange and Luminescent
 Properties
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3822
_journal_paper_doi               10.1021/acs.cgd.5b00469
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C62 H64.50 Cd N14 O15.50'
_chemical_formula_sum            'C62 H64.5 Cd N14 O15.5'
_chemical_formula_weight         1366.18
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_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                90.00
_cell_angle_beta                 112.705(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6201(10)
_cell_length_b                   16.8333(6)
_cell_length_c                   19.1726(8)
_cell_measurement_reflns_used    4216
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0783
_cell_measurement_theta_min      2.8516
_cell_volume                     6436.9(5)
_computing_cell_refinement
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_collection
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_data_reduction
'CrysAlisPro(1.171.35.21) (Agilent Tech., 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R 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  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0892
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.8922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2826
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.041
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         11724
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1271P)^2^+3.8522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2544
_reflns_number_gt                6161
_reflns_number_total             11724
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg5b00469_si_002.cif
_cod_data_source_block           Compound-3
_cod_depositor_comments
'Adding full bibliography for 4513365--4513370.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C62 H64.50 Cd N14 O15.50'
_cod_database_code               4513367