Synthesis and antitumor mechanisms of two new 8-hydroxyquinoline platinum(ii) derivatives
Wu, Run-Chun; Zhang, Ju-Mei; Huang, Xiao-Qiong; Li, Qiu-Ming; Zhou, Zhen; Liang, Hong; Tan, Ming-Xiong; Qin, Qi-Pin; New Journal of Chemistry 49 (2025) 6561–6567; doi:10.1039/D4NJ04292A

data_7063702
_publ_section_title
;
 Synthesis and antitumor mechanisms of two new 8-hydroxyquinoline
 platinum(ii) derivatives
;
_journal_issue                   16
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6561
_journal_page_last               6567
_journal_paper_doi               10.1039/D4NJ04292A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C15 H11 Br Cl2 N4 O Pt, C H4 O'
_chemical_formula_sum            'C16 H15 Br Cl2 N4 O2 Pt'
_chemical_formula_weight         641.22
_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     dual
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-07-25 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.577(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5155(3)
_cell_length_b                   13.2815(5)
_cell_length_c                   18.2223(6)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      56.944
_cell_measurement_theta_min      3.587
_cell_volume                     1813.10(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.930
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19627
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         1.121
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.257
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1378 before and 0.0631 after correction.
The Ratio of minimum to maximum transmission is 0.6518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.1978
_exptl_crystal_size_mid          0.1567
_exptl_crystal_size_min          0.1382
_refine_diff_density_max         1.320
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         6925
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+5.4157P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5896
_reflns_number_total             6925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj04292a2.cif
_cod_data_source_block           20231203_5_fq528_0m
_cod_depositor_comments
'Adding full bibliography for 7063701--7063702.cif.'
_cod_database_code               7063702
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 H00G-H00M
 2.15 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S),
 C00U(H00U), C00V(H00V), C00W(H00W), C011(H011), C012(H012), C014(H014),
 C015(H015), C016(H016), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01F(H01F)
3.b Idealised Me refined as rotating group:
 C019(H01E,H01G,H01H), C01G(H01I,H01J,H01K)
3.c Idealised tetrahedral OH refined as rotating group:
 O009(H009), O00G(H00G), O00M(H00M), O00T(H00T)
;
_shelx_res_checksum              21326
_shelx_hkl_checksum              21162
_olex2_submission_special_instructions 'No special instructions were received'