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_4135541
_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            'C408 H432 B F4 N96 O0 Pd12'
_chemical_formula_weight         8044.08
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   39.5433(14)
_cell_length_b                   39.5433(14)
_cell_length_c                   65.854(2)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.64
_cell_measurement_theta_min      2.46
_cell_volume                     89178(5)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            77126
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        20.850
_diffrn_reflns_theta_max         20.850
_diffrn_reflns_theta_min         2.122
_exptl_absorpt_coefficient_mu    0.399
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.899
_exptl_crystal_description       block
_exptl_crystal_F_000             24870
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.591
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10412
_refine_ls_number_restraints     852
_refine_ls_restrained_S_all      1.581
_refine_ls_R_factor_all          0.1177
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2298
_refine_ls_wR_factor_ref         0.2553
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6890
_reflns_number_total             10412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12064_si_002.cif
_cod_data_source_block           mo_clx409_0m_a_sq_s
_cod_original_cell_volume        89178(7)
_cod_database_code               4135541
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              22931
_shelx_hkl_checksum              15920
_shelx_fab_checksum              65784