Synthesis and anticancer mechanisms of four novel platinum(II) 4'-substituted-2,2':6',2''-terpyridine complexes.
Liang, Chun-Jie; Wu, Run-Chun; Huang, Xiao-Qiong; Qin, Qi-Pin; Liang, Hong; Tan, Ming-Xiong; Dalton transactions (Cambridge, England : 2003) 53 (2024) 2143–2152; doi:10.1039/d3dt03197g

data_7714812
_publ_section_title
;
 Synthesis and anticancer mechanisms of four novel platinum(II)
 4'-substituted-2,2':6',2''-terpyridine complexes.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2143
_journal_page_last               2152
_journal_paper_doi               10.1039/d3dt03197g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C2 H6 Cl3 O Pt S, C21 H13 Br2 Cl N3 Pt'
_chemical_formula_sum            'C23 H19 Br2 Cl4 N3 O Pt2 S'
_chemical_formula_weight         1077.27
_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             2023-11-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-11-28 deposited with the CCDC.	2023-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                79.304(3)
_cell_angle_beta                 75.497(3)
_cell_angle_gamma                83.119(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5483(7)
_cell_length_b                   12.8386(10)
_cell_length_c                   14.7671(13)
_cell_measurement_reflns_used    8203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.80
_cell_volume                     1357.4(2)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29274
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.337
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.734
_exptl_absorpt_correction_T_max  0.0276
_exptl_absorpt_correction_T_min  0.0081
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1257 before and 0.0846 after correction.
The Ratio of minimum to maximum transmission is 0.2935.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.910
_refine_diff_density_min         -5.171
_refine_diff_density_rms         0.440
_refine_ls_extinction_coef       0.0033(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4768
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.217
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0903
_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^)+(0.0997P)^2^+43.6730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4147
_reflns_number_total             4768
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03197g2.cif
_cod_data_source_block           pt
_cod_depositor_comments
'Adding full bibliography for 7714811--7714815.cif.'
_cod_original_cell_volume        1357.3(2)
_cod_database_code               7714812
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.217
_shelx_estimated_absorpt_t_min   0.078
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C11(H11), C16(H16), C15(H15), C14(H14), C13(H13), C21(H21), C1(H1),
 C5(H5), C3(H3), C18(H18), C19(H19), C20(H20)
2.b Fitted hexagon refined as free rotating group:
 N1(C9,C8,C7,C11,C10), N2(C16,C15,C14,C13,C12), C1(C6,C5,C4,C3,C2)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C)
;
_shelx_res_checksum              18218
_olex2_submission_special_instructions 'No special instructions were received'