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_4126064
_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         'C104 H80 N16 O24 Zn4, 6C3 H7 N 0, 2H2O'
_chemical_formula_sum            'C122 H126 N22 O32 Zn4'
_chemical_formula_weight         2673.93
_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                   25.8236(10)
_cell_length_b                   25.8236(10)
_cell_length_c                   12.2441(13)
_cell_measurement_reflns_used    2124
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.4500
_cell_measurement_theta_min      2.9970
_cell_volume                     8165.1(10)
_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_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_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  0.0992
_diffrn_reflns_av_sigmaI/netI    0.1205
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            30248
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.8551
_exptl_absorpt_correction_T_min  0.8297
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.854
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         7215
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.0795
_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^)+(0.1269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.2482
_reflns_number_gt                2596
_reflns_number_total             7215
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja7b03169_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4126063--4126067.cif.'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4126064