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_7247160
_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            'C178 H248 Cu4 F18 N32 Na2 O102 Rh8 S6'
_chemical_formula_weight         6125.85
_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                 96.638(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.8833(10)
_cell_length_b                   35.6653(18)
_cell_length_c                   19.6102(9)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.11
_cell_measurement_theta_min      3.12
_cell_volume                     15202.7(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.962
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_diffrn_reflns_limit_h_max       25
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_diffrn_reflns_limit_k_max       42
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.962
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_diffrn_reflns_theta_min         2.268
_exptl_absorpt_coefficient_mu    4.921
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
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_platon_squeeze_details
;
;
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         13488
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_refine_ls_R_factor_all          0.1495
_refine_ls_R_factor_gt           0.1172
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3252
_refine_ls_wR_factor_ref         0.3524
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8277
_reflns_number_total             13488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04150f1.cif
_cod_data_source_block           complex9
_cod_original_cell_volume        15202.7(13)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7247160
_shelx_estimated_absorpt_t_min   0.373
_shelx_estimated_absorpt_t_max   0.471
_shelxl_version_number           2013-4
_shelx_res_checksum              53809