Controlled Self-Assembly and Multistimuli-Responsive Interconversions of Three Conjoined Twin-Cages.
Cai, Li-Xuan; Yan, Dan-Ni; Cheng, Pei-Ming; Xuan, Jin-Jin; Li, Shao-Chuan; Zhou, Li-Peng; Tian, Chong-Bin; Sun, Qing-Fu; Journal of the American Chemical Society  (2021) –; doi:10.1021/jacs.0c12064

data_4135538
_publ_section_title
;
 Controlled Self-Assembly and Multistimuli-Responsive Interconversions of
 Three Conjoined Twin-Cages.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c12064
_journal_year                    2021
_chemical_formula_sum            'C428 H462 B F4 N96 O2 Pd12'
_chemical_formula_weight         8346.51
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   39.4711(3)
_cell_length_b                   39.4711(3)
_cell_length_c                   66.5589(7)
_cell_measurement_reflns_used    21639
_cell_measurement_temperature    149.99(11)
_cell_measurement_theta_max      44.5500
_cell_measurement_theta_min      2.5210
_cell_volume                     89803.9(14)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      149.99(11)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34050
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -69
_diffrn_reflns_number            73554
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        44.749
_diffrn_reflns_theta_max         44.749
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    2.168
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.926
_exptl_crystal_description       block
_exptl_crystal_F_000             25866
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.226
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         12056
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1825P)^2^+973.2790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2951
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9021
_reflns_number_total             12056
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12064_si_004.cif
_cod_data_source_block           r3c_sq_s
_cod_original_cell_volume        89803.9(17)
_cod_database_code               4135538
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              6911
_shelx_hkl_checksum              46208
_shelx_fab_checksum              29534