Synthesis, crystal structure and anticancer activity of the complex chlorido(η2-ethylene)(quinolin-8-olato-κ2 N,O)platinum(II) by experimental and theoretical methods
Chi, Nguyen Thi Thanh; Tuan Cuong, Ngo; Thu Trang, Tran; Van Thong, Pham; Linh, Nguyen Thi Bang; Ly, Nguyen Thi Khanh; Van Meervelt, Luc; Acta Crystallographica Section E Crystallographic Communications 80 (2024) 550–554; doi:10.1107/S2056989024003748

data_2023113
_publ_section_title
;
 Synthesis, crystal structure and anticancer activity of the complex
 chlorido(\h2-ethylene)(quinolin-8-olato-\k2 N,O)platinum(II) by
 experimental and theoretical methods
;
_journal_coeditor_code           OI2006
_journal_issue                   5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              550
_journal_page_last               554
_journal_paper_doi               10.1107/S2056989024003748
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Pt (C9 H6 N O) Cl (C2 H4)]'
_chemical_formula_moiety         'C11 H10 Cl N O Pt'
_chemical_formula_sum            'C11 H10 Cl N O Pt'
_chemical_formula_weight         402.74
_chemical_name_systematic
;
Chlorido(\h^2^-ethylene)(quinolin-8-olato-\k^2^<i>N</i>,<i>O</i>)platinum(II)
;
_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
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 100.613(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9462(5)
_cell_length_b                   26.5977(12)
_cell_length_c                   5.1860(2)
_cell_measurement_reflns_used    5770
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4740
_cell_measurement_theta_min      2.8430
_cell_volume                     1077.31(9)
_computing_cell_refinement
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            10730
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.608
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.241
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.483
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2197
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1836
_reflns_number_total             2197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            oi2006.cif
_cod_data_source_block           I
_cod_database_code               2023113
_shelx_estimated_absorpt_t_min   0.090
_shelx_estimated_absorpt_t_max   0.557