In vivo biodistribution of kinetically stable Pt2L4 nanospheres that show anti-cancer activity
Bobylev, Eduard O.; Knol, Renzo A.; Mathew, Simon; Poole, David A.; Kotsogianni, Ioli; Martin, Nathaniel I.; de Bruin, Bas; Kros, Alexander; Reek, Joost N. H.; Chemical Science 14 (2023) 6943–6952; doi:10.1039/D3SC01086D

data_1569293
_publ_section_title
;
 In vivo biodistribution of kinetically stable Pt2L4 nanospheres that show
 anti-cancer activity
;
_journal_issue                   25
_journal_name_full               'Chemical Science'
_journal_page_first              6943
_journal_page_last               6952
_journal_paper_doi               10.1039/D3SC01086D
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C204 H192 N20 O12 Pt2 4+, 4(B F4 1-), 5(C4 H10 O), 5(C2 H3 N)'
_chemical_formula_sum            'C234 H232 B4 F16 N25 O17 Pt2'
_chemical_formula_weight         4403.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc2dd386
_audit_creation_method
;FinalCif V113 by Daniel Kratzert, Freiburg 2022,
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2022-10-28 deposited with the CCDC.	2023-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                114.660(4)
_cell_angle_beta                 97.896(4)
_cell_angle_gamma                108.962(3)
_cell_formula_units_Z            1
_cell_length_a                   17.6863(14)
_cell_length_b                   18.9328(15)
_cell_length_c                   20.2709(17)
_cell_measurement_reflns_used    9106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.986
_cell_measurement_theta_min      2.5025
_cell_volume                     5531.9(8)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.14/2020-04-30'
_computing_data_reduction        'SAINT V8.40B'
_computing_molecular_graphics    'ShelXle (H\"ubschle 2011)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest ECO'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'TRIUMPH graphite monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1881
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            335633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.305
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           20.0
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.344
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_description       block
_exptl_crystal_F_000             2267
_exptl_crystal_recrystallization_method
'Vapor diffusion of diethyl ether into an acetonitrile solution of cage at roomtemperature'
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.271
_refine_diff_density_min         -1.921
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1082
_refine_ls_number_reflns         19472
_refine_ls_number_restraints     1017
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.2012
_refine_ls_R_factor_gt           0.1262
_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^)+(0.0761P)^2^+88.7186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2622
_refine_ls_wR_factor_ref         0.3166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11573
_reflns_number_total             19472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc01086d2.cif
_cod_data_source_block           20210408_sm_100k_eob_pt2rhod4q_a_sq
_cod_database_code               1569293
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.834
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 700'
_shelx_res_checksum              4381
_shelx_fab_checksum              83072