Naphthocage: A Flexible yet Extremely Strong Binder for Singly Charged Organic Cations.
Jia, Fei; Hupatz, Henrik; Yang, Liu-Pan; Schröder, Hendrik V; Li, Dong-Hao; Xin, Shan; Lentz, Dieter; Witte, Felix; Xie, Xiaojiang; Paulus, Beate; Schalley, Christoph A.; Jiang, Wei; Journal of the American Chemical Society 141 (2019) 4468–4473; doi:10.1021/jacs.9b00445

data_4127502
_publ_section_title
;
 Naphthocage: A Flexible yet Extremely Strong Binder for Singly Charged
 Organic Cations.
;
_journal_issue                   10
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4468
_journal_page_last               4473
_journal_paper_doi               10.1021/jacs.9b00445
_journal_volume                  141
_journal_year                    2019
_chemical_formula_sum            'C90 H120 O12'
_chemical_formula_weight         1393.85
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_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   13.7140(5)
_cell_length_b                   21.0582(7)
_cell_length_c                   27.1610(10)
_cell_measurement_temperature    100(2)
_cell_volume                     7843.9(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1600
_diffrn_reflns_av_unetI/netI     0.0930
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            96675
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.796
_diffrn_reflns_theta_min         2.655
_exptl_absorpt_coefficient_mu    0.603
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_F_000             3024
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.3(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.246
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         15721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.2011
_refine_ls_R_factor_gt           0.1852
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+111.2153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3843
_refine_ls_wR_factor_ref         0.3918
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                13437
_reflns_number_total             15721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b00445_si_002.cif
_cod_data_source_block           shelx
_cod_database_code               4127502
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              48991
_shelx_hkl_checksum              90667