Coordination-directed self-assembly of nano-cages: metal ion-change, ligand-extending, shape-control and transdermal drug delivery
Zhang, Ying; Sun, Chi-Yu; Lin, Lin; RSC Advances 13 (2023) 23396–23401; doi:10.1039/D3RA04150F

data_7247159
_publ_section_title
;
 Coordination-directed self-assembly of nano-cages: metal ion-change,
 ligand-extending, shape-control and transdermal drug delivery
;
_journal_issue                   34
_journal_name_full               'RSC Advances'
_journal_page_first              23396
_journal_page_last               23401
_journal_paper_doi               10.1039/D3RA04150F
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C192 H246 Cu4 F24 N41 Na O72 Rh8 S8'
_chemical_formula_weight         6093.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.6125(9)
_cell_length_b                   27.8441(9)
_cell_length_c                   20.3747(7)
_cell_measurement_temperature    150(2)
_cell_volume                     12597.1(8)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0910
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            101888
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.985
_diffrn_reflns_theta_min         2.208
_exptl_absorpt_coefficient_mu    6.026
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_F_000             6184
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_refine_diff_density_max         2.717
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     737
_refine_ls_number_reflns         11743
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0994
_refine_ls_R_factor_gt           0.0907
_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^)+(0.1875P)^2^+33.9635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2710
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9677
_reflns_number_total             11743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04150f1.cif
_cod_data_source_block           complex11
_cod_original_cell_volume        12597.2(8)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247159
_shelx_estimated_absorpt_t_min   0.234
_shelx_estimated_absorpt_t_max   0.326
_shelxl_version_number           2013-4
_shelx_res_checksum              54610