Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands and Cages through Ancillary Linker Tuning.
Pei, Wen-Yuan; Xu, Guohai; Yang, Jin; Wu, Hui; Chen, Banglin; Zhou, Wei; Ma, Jian-Fang; Journal of the American Chemical Society 139 (2017) 7648–7656; doi:10.1021/jacs.7b03169

data_4126066
_publ_section_title
;
 Versatile Assembly of Metal-Coordinated Calix[4]resorcinarene Cavitands
 and Cages through Ancillary Linker Tuning.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7648
_journal_page_last               7656
_journal_paper_doi               10.1021/jacs.7b03169
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C124 H88 N16 O24 Zn4, 5C3H7NO'
_chemical_formula_sum            'C139 H123 N21 O29 Zn4'
_chemical_formula_weight         2813.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.2705(7)
_cell_length_b                   26.2705(7)
_cell_length_c                   12.6469(10)
_cell_measurement_reflns_used    5078
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.2018
_cell_measurement_theta_min      2.9278
_cell_volume                     8728.1(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    'SHELXS-97 (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 0.858
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.27
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.9145
_exptl_absorpt_correction_T_min  0.8390
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         10207
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1458P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2227
_refine_ls_wR_factor_ref         0.2532
_reflns_number_gt                4353
_reflns_number_total             10207
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja7b03169_si_006.cif
_cod_data_source_block           1c
_cod_depositor_comments
'Adding full bibliography for 4126063--4126067.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4126066