Tuning anticancer properties and DNA-binding of Pt(ii) complexes via alteration of nitrogen softness/basicity of tridentate ligands
Al-Rashdi, Kamelah S.; Babgi, Bandar A.; Ali, Ehab M. M.; Jedidi, Abdesslem; Emwas, Abdul-Hamid M.; Davaasuren, Bambar; Jaremko, Mariusz; Humphrey, Mark G.; RSC Advances 13 (2023) 9333–9346; doi:10.1039/D3RA00395G

data_7246498
_publ_section_title
;
 Tuning anticancer properties and DNA-binding of Pt(ii) complexes via
 alteration of nitrogen softness/basicity of tridentate ligands
;
_journal_issue                   14
_journal_name_full               'RSC Advances'
_journal_page_first              9333
_journal_page_last               9346
_journal_paper_doi               10.1039/D3RA00395G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C19 H25 N3 O'
_chemical_formula_sum            'C19 H25 N3 O'
_chemical_formula_weight         311.42
_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     iterative
_audit_creation_date             2022-08-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-08-24 deposited with the CCDC.	2023-03-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.444(3)
_cell_angle_beta                 72.754(3)
_cell_angle_gamma                70.469(3)
_cell_formula_units_Z            4
_cell_length_a                   10.7397(8)
_cell_length_b                   10.9415(9)
_cell_length_c                   16.0325(12)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.35
_cell_volume                     1690.3(2)
_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_temperature      120.01
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            59881
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.516
_diffrn_reflns_theta_min         1.981
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9489
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1161 before and 0.0578 after correction.
The Ratio of minimum to maximum transmission is 0.9489.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.317
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.608
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         7752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0465
_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^)+(0.0565P)^2^+0.9605P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6273
_reflns_number_total             7752
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00395g2.cif
_cod_data_source_block           des_a_0m_a
_cod_database_code               7246498
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.969
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C12(H12A,H12B), C13(H13A,H13B), C3(H3A,H3B), C32(H32A,H32B),
 C31(H31A,H31B), C22(H22A,H22B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N3(H3), N5(H5), C6(H6), C7(H7), C11(H11), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C10(H10), C36(H36), C37(H37), C38(H38), N6(H6A),
 C30(H30), C26(H26), C25(H25), C29(H29), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C23(H23A,H23B,H23C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              16658
_shelx_hkl_checksum              95658
_olex2_submission_special_instructions 'No special instructions were received'