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_7247162
_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            'C182 H232 Cu4 F24 N44 Na2 O82 Rh8 S8'
_chemical_formula_weight         6184.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-16 deposited with the CCDC.	2023-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.900(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   49.070(2)
_cell_length_b                   16.2215(6)
_cell_length_c                   40.1203(16)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      66.84
_cell_measurement_theta_min      2.51
_cell_volume                     30556(2)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.1147
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            148678
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        66.938
_diffrn_reflns_theta_max         66.938
_diffrn_reflns_theta_min         2.514
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.220
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_description       block
_exptl_crystal_F_000             12520
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_platon_squeeze_details
; 
 In asymmetric unit of this data, there were disordered 
 anions and solvents (two triflate anions, one nitrate anion 
 and five water molecules) which could not be restrained 
 properly. Therefore, SQUEEZE algorithm was used to omit 
 them. 
;
_refine_diff_density_max         3.136
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1418
_refine_ls_number_reflns         26524
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0972
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1960P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2602
_refine_ls_wR_factor_ref         0.2798
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18764
_reflns_number_total             26524
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04150f1.cif
_cod_data_source_block           complex13
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7247162
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.465
_shelx_res_checksum              91006