Decahexanuclear Zinc(II) Coordination Container Featuring a Flexible Tetracarboxylate Ligand: A Self-Assembly Supermolecule for Highly Efficient Drug Delivery of Anti-Inflammatory Agents.
He, Can; Chen, Xuzhuo; Sun, Cheng-Zhe; Zhang, Li-Yi; Xu, Weifeng; Zhang, Shanyong; Wang, Zhenqiang; Dai, Feng-Rong; ACS applied materials & interfaces 13 (2021) 33812–33820; doi:10.1021/acsami.1c06311

data_4518898
_publ_section_title
;
 Decahexanuclear Zinc(II) Coordination Container Featuring a Flexible
 Tetracarboxylate Ligand: A Self-Assembly Supermolecule for Highly
 Efficient Drug Delivery of Anti-Inflammatory Agents.
;
_journal_issue                   29
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33812
_journal_page_last               33820
_journal_paper_doi               10.1021/acsami.1c06311
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C256 H248 N8 O84 S16 Zn16'
_chemical_formula_weight         6339.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.7506(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.4005(7)
_cell_length_b                   17.3776(8)
_cell_length_c                   47.1016(8)
_cell_measurement_reflns_used    27872
_cell_measurement_temperature    105(8)
_cell_measurement_theta_max      57.0220
_cell_measurement_theta_min      2.0760
_cell_volume                     21459.3(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      105(8)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            109084
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        48.800
_diffrn_reflns_theta_max         48.800
_diffrn_reflns_theta_min         2.326
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.981
_exptl_crystal_description       block
_exptl_crystal_F_000             6496
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1927
_refine_ls_number_reflns         30780
_refine_ls_number_restraints     1268
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0931
_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^)+(0.0890P)^2^+35.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16028
_reflns_number_total             30780
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c06311_si_002.cif
_cod_data_source_block           ZnPMTC
_cod_depositor_comments          'Adding full bibliography for 4518898.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518898
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.569
_shelx_estimated_absorpt_t_max   0.816
_shelx_res_checksum              51826
_shelx_hkl_checksum              72043
_shelx_fab_checksum              73424