Highly-Fluorescent BODIPY-functionalised Metallacages as Drug Delivery Systems: Synthesis, Characterisation and Cellular Accumulation Studies
Aikman, Brech; Bonsignore, Riccardo; Woods, Ben; Doellerer, Daniel; Scotti, Riccardo; Schmidt, Claudia; Heidecker, Alexandra; Pöthig, Alexander; Sayers, Edward J.; Jones, Arwyn T.; Casini, Angela; Dalton Transactions  (2022) –; doi:10.1039/D2DT00337F

data_7710085
_publ_section_title
;
 Highly-Fluorescent BODIPY-functionalised Metallacages as Drug Delivery
 Systems: Synthesis, Characterisation and Cellular Accumulation Studies
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00337F
_journal_year                    2022
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C176 H104 N16 O18 Pd4, 6(B F4)'
_chemical_formula_sum            'C88 H52 B3 F12 N8 O8 Pd2'
_chemical_formula_weight         1822.61
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-01-19 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 125.712(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.261(2)
_cell_length_b                   21.251(2)
_cell_length_c                   17.3423(17)
_cell_measurement_reflns_used    9146
_cell_measurement_temperature    123
_cell_measurement_theta_max      25.9869
_cell_measurement_theta_min      2.4013
_cell_volume                     6062.9(10)
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_collection       'APEX III Control Software (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 ' Bruker Photon-100 CMOS '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker D8 Venture '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            120044
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.998
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
The unit cell contains several disordered solvent molecules (DMF, acetone,
diethyl ether) which were treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5923
_refine_ls_number_restraints     530
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[\S^2^(FO^2^)+(0.0900P)^2^+12.5856P] WHERE P=(FO^2^+2FC^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                5203
_reflns_number_total             5923
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            d2dt00337f3.cif
_cod_data_source_block           schcl4_0m_sq
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7710085
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              60563
_shelx_fab_checksum              26368