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_4135539
_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            'C204 H216 B0 F0 N48 O0 Pd6'
_chemical_formula_weight         3978.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                93.640(2)
_cell_angle_beta                 94.207(2)
_cell_angle_gamma                113.095(2)
_cell_formula_units_Z            2
_cell_length_a                   16.0016(17)
_cell_length_b                   19.225(3)
_cell_length_c                   65.934(9)
_cell_measurement_reflns_used    9205
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.05
_cell_measurement_theta_min      2.26
_cell_volume                     18513(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.785
_diffrn_measured_fraction_theta_max 0.785
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.65253
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_Laue_measured_fraction_full 0.785
_diffrn_reflns_Laue_measured_fraction_max 0.785
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            46716
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.785
_diffrn_reflns_theta_full        19.096
_diffrn_reflns_theta_max         19.096
_diffrn_reflns_theta_min         0.857
_diffrn_source                   'SSRF BL17B Beamline'
_exptl_absorpt_coefficient_mu    0.252
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    0.714
_exptl_crystal_description       sheet
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2121
_refine_ls_number_reflns         30703
_refine_ls_number_restraints     2813
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.1676
_refine_ls_R_factor_gt           0.1167
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3170
_refine_ls_wR_factor_ref         0.3539
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14875
_reflns_number_total             30703
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja0c12064_si_003.cif
_cod_data_source_block           clx015_0m_a_sq_s
_cod_database_code               4135539
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              61524
_shelx_hkl_checksum              48365
_shelx_fab_checksum              4791