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_1572006
_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         'C52 H60 N12 O4 Pt, 2(B F4)'
_chemical_formula_sum            'C52 H60 B2 F8 N12 O4 Pt'
_chemical_formula_weight         1285.83
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-02-07
_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                90
_cell_angle_beta                 106.062(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1096(12)
_cell_length_b                   19.8229(13)
_cell_length_c                   11.4298(12)
_cell_measurement_reflns_used    5197
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7040
_cell_measurement_theta_min      2.1080
_cell_volume                     2636.6(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.67a (Rigaku OD, 2022)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2930
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -41.00  66.00   1.00   45.00    --  -11.94  38.00-120.00  107
  2  \w    -76.00 106.00   1.00   45.00    --   14.91   0.00-180.00  182
  3  \w    -42.00  23.00   1.00   45.00    --  -11.94 -77.00 -90.00   65
  4  \w    -42.00  23.00   1.00   45.00    --  -11.94 -77.00 150.00   65
  5  \w    -15.00  30.00   1.00   45.00    --  -11.94 -99.00 150.00   45
  6  \w    -15.00  57.00   1.00   45.00    --   14.91 -99.00 150.00   72
  7  \w    -15.00  57.00   1.00   45.00    --   14.91 -99.00   0.00   72
  8  \w    -63.00  44.00   1.00   45.00    --   14.91 -38.00  60.00  107
  9  \w    -42.00 -21.00   1.00   45.00    --  -11.94 -77.00  30.00   21
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0187000000
_diffrn_orient_matrix_UB_12      -0.0203569000
_diffrn_orient_matrix_UB_13      0.0528721000
_diffrn_orient_matrix_UB_21      -0.0517418000
_diffrn_orient_matrix_UB_22      -0.0187960000
_diffrn_orient_matrix_UB_23      -0.0183108000
_diffrn_orient_matrix_UB_31      0.0261940000
_diffrn_orient_matrix_UB_32      -0.0226628000
_diffrn_orient_matrix_UB_33      -0.0322552000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2593
_diffrn_reflns_av_unetI/netI     0.1535
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39122
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.029
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.748
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.121
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.031
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.939
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4655
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0660
_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^)+(0.0564P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1601
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2732
_reflns_number_total             4655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc02115k2.cif
_cod_data_source_block           pag22_s2619_sn1002
_cod_depositor_comments
'Adding full bibliography for 1572002--1572006.cif.'
_cod_database_code               1572006
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C52 H60 B2 F8 N12 O4 Pt'
_chemical_oxdiff_usercomment     'propyl Pt'
_shelx_estimated_absorpt_t_max   0.920
_shelx_estimated_absorpt_t_min   0.732
_olex2_refinement_description
;
1. Restrained distances
 N41-H41 \\sim N44-H44 \\sim N14-H14 \\sim N11-H11
 with sigma of 0.02
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C32(H32), C35(H35),
 C36(H36), C37(H37), C39(H39), C40(H40)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C47(H47A,H47B,H47C)
;
_shelx_res_checksum              49791
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.911
_oxdiff_exptl_absorpt_empirical_full_min 0.222