Platinum-based metal complexes as chloride transporters that trigger apoptosis.
Wang, Patrick; Fares, Mohamed; Eladwy, Radwa A.; Bhuyan, Deep J.; Wu, Xin; Lewis, William; Loeb, Stephen J.; Macreadie, Lauren K.; Gale, Philip A.; Chemical science 15 (2024) 11584–11593; doi:10.1039/d4sc02115k

data_1572003
_publ_section_title
;
 Platinum-based metal complexes as chloride transporters that trigger
 apoptosis.
;
_journal_issue                   29
_journal_name_full               'Chemical science'
_journal_page_first              11584
_journal_page_last               11593
_journal_paper_doi               10.1039/d4sc02115k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C72 H100 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C72 H100 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1566.34
_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
_audit_creation_date             2024-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                114.46(3)
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                104.70(3)
_cell_formula_units_Z            1
_cell_length_a                   11.013(2)
_cell_length_b                   13.708(3)
_cell_length_c                   14.075(3)
_cell_measurement_reflns_used    29373
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.698
_cell_measurement_theta_min      1.667
_cell_volume                     1784.1(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'ADSC Quantum 350r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29373
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.698
_diffrn_reflns_theta_min         1.667
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    2.045
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.672
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0534P)^2^+0.3046P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8367
_reflns_number_total             8368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02115k2.cif
_cod_data_source_block           pat4
_cod_depositor_comments
'Adding full bibliography for 1572002--1572006.cif.'
_cod_original_cell_volume        1784.1(8)
_cod_database_code               1572003
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Sof: Pt1(0.5)
 Fixed Uiso: H5(0.044) H6(0.046) H2(0.047) H23(0.038) H17(0.042) H16(0.038)
 H26(0.047) H13(0.045) H24(0.047) H19(0.043) H1(0.057) H25(0.049) H20(0.046)
 H31A(0.046) H31B(0.046) H30A(0.045) H30B(0.045) H29A(0.046) H29B(0.046)
 H34A(0.046) H34B(0.046) H33A(0.046) H33B(0.046) H12(0.047) H32A(0.045)
 H32B(0.045) H18(0.044) H35A(0.047) H35B(0.047) H11(0.046) H5A(0.053)
 H5B(0.053) H4A(0.056) H4B(0.056) H36A(0.071) H36B(0.071) H36C(0.071)
 H6A(0.053) H6B(0.053) H8A(0.055) H8B(0.055) H3A(0.056) H3B(0.056) H2A(0.063)
 H2B(0.063) H7A(0.057) H7B(0.057) H1A(0.085) H1B(0.085) H1C(0.085)
 Fixed X: Pt1(0) H5(0.3635) H6(0.4968) H2(0.0566) H23(0.2029) H17(-0.2574)
 H16(0.0009) H26(0.4035) H13(-0.434) H24(0.1177) H19(-0.0872) H1(0.2118)
 H25(0.2866) H20(-0.026) H31A(0.827) H31B(0.7081) H30A(0.6871) H30B(0.5681)
 H29A(0.5662) H29B(0.6873) H34A(0.945) H34B(0.8406) H33A(0.9683) H33B(0.856)
 H12(-0.367) H32A(0.8139) H32B(0.7019) H18(-0.3893) H35A(1.0098) H35B(1.1138)
 H11(-0.1716) H5A(0.3001) H5B(0.3805) H4A(0.5038) H4B(0.5797) H36A(1.0732)
 H36B(0.9739) H36C(1.1276) H6A(0.3503) H6B(0.439) H8A(0.2156) H8B(0.343)
 H3A(0.4477) H3B(0.514) H2A(0.6666) H2B(0.7245) H7A(0.2324) H7B(0.1585)
 H1A(0.5874) H1B(0.6487) H1C(0.7436)
 Fixed Y: Pt1(0.5) H5(0.7137) H6(0.6465) H2(0.2766) H23(0.6456) H17(0.4968)
 H16(0.3551) H26(0.9732) H13(0.2894) H24(1.0378) H19(0.7023) H1(0.2212)
 H25(1.0916) H20(0.8854) H31A(0.6414) H31B(0.5696) H30A(0.5901) H30B(0.5123)
 H29A(0.6785) H29B(0.757) H34A(0.3505) H34B(0.2833) H33A(0.5271) H33B(0.4571)
 H12(0.1736) H32A(0.4665) H32B(0.3973) H18(0.4159) H35A(0.345) H35B(0.4072)
 H11(0.1391) H5A(-0.1701) H5B(-0.0502) H4A(-0.1643) H4B(-0.0528) H36A(0.2253)
 H36B(0.1646) H36C(0.2263) H6A(-0.0849) H6B(0.0341) H8A(0.047) H8B(0.1371) H3A(-
 0.2757) H3B(-0.1646) H2A(-0.2413) H2B(-0.1466) H7A(0.0389) H7B(-0.0646) H1A(-
 0.3827) H1B(-0.2876) H1C(-0.3202)
 Fixed Z: Pt1(0) H5(0.3339) H6(0.386) H2(0.1731) H23(0.2142) H17(0.0524)
 H16(0.103) H26(0.5558) H13(0.2216) H24(0.3969) H19(0.0648) H1(0.1741)
 H25(0.55) H20(0.2075) H31A(0.5968) H31B(0.6207) H30A(0.4245) H30B(0.4434)
 H29A(0.5918) H29B(0.5752) H34A(0.4664) H34B(0.5053) H33A(0.6187) H33B(0.6499)
 H12(0.282) H32A(0.4477) H32B(0.4794) H18(0.1314) H35A(0.6691) H35B(0.6258)
 H11(0.266) H5A(0.1001) H5B(0.2085) H4A(0.0538) H4B(0.1699) H36A(0.4735)
 H36B(0.5207) H36C(0.5865) H6A(-0.0099) H6B(0.096) H8A(0.2238) H8B(0.2264)
 H3A(0.1392) H3B(0.2569) H2A(0.1133) H2B(0.2396) H7A(0.0217) H7B(0.0413)
 H1A(0.164) H1B(0.2902) H1C(0.2167)
;
_shelx_res_checksum              90308
_olex2_submission_special_instructions 'No special instructions were received'