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_4126065
_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         'C272 H240 N24 O56 Zn8, 6C3H7NO'
_chemical_formula_sum            'C290 H282 N30 O62 Zn8'
_chemical_formula_weight         5702.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.809(4)
_cell_angle_beta                 83.726(3)
_cell_angle_gamma                64.922(3)
_cell_formula_units_Z            1
_cell_length_a                   19.3658(16)
_cell_length_b                   19.5266(18)
_cell_length_c                   27.211(2)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.988
_cell_measurement_theta_min      2.331
_cell_volume                     9259.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_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  0.0634
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            215156
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.11
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_correction_T_min  0.8471
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       diamond
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1621
_refine_ls_number_reflns         32909
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0986
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1699P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2307
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                22915
_reflns_number_total             32909
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja7b03169_si_009.cif
_cod_data_source_block           2c
_cod_depositor_comments
'Adding full bibliography for 4126063--4126067.cif.'
_cod_original_cell_volume        9259.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4126065