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_4135540
_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            'C284 H330 N54 O88 Pd6'
_chemical_formula_weight         6546.40
_space_group_crystal_system      trigonal
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_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
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_cell_length_b                   28.7906(4)
_cell_length_c                   41.6357(19)
_cell_measurement_reflns_used    12809
_cell_measurement_temperature    100.2(9)
_cell_measurement_theta_max      46.4650
_cell_measurement_theta_min      2.3680
_cell_volume                     29888.1(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      100.2(9)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0443
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            71819
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        46.803
_diffrn_reflns_theta_max         46.803
_diffrn_reflns_theta_min         2.405
_exptl_absorpt_coefficient_mu    1.226
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.727
_exptl_crystal_description       block
_exptl_crystal_F_000             6784
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.389
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13411
_refine_ls_number_restraints     598
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.2206
_refine_ls_R_factor_gt           0.1695
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4232
_refine_ls_wR_factor_ref         0.4816
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6370
_reflns_number_total             13411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12064_si_005.cif
_cod_data_source_block           p-31c_sq_s
_cod_original_cell_volume        29888.0(16)
_cod_database_code               4135540
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              57171
_shelx_hkl_checksum              22298
_shelx_fab_checksum              21838