Mixed natural arylolefin‒quinoline platinum(II) complexes: synthesis, structural characterization and <i>in vitro</i> cytotoxicity studies
Chi, Nguyen Thi Thanh; Thong, Pham Van; Mai, Truong Thi Cam; Van Meervelt, Luc; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618015978

data_2021378
_publ_section_title
;
 Mixed natural arylolefin--quinoline platinum(II) complexes: synthesis,
 structural characterization and <i>in vitro</i> cytotoxicity studies
;
_journal_coeditor_code           LY3081
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618015978
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Pt Cl2 (C15 H20 O4) (C9 H7 N1)]'
_chemical_formula_moiety         'C24 H27 Cl2 N O4 Pt'
_chemical_formula_sum            'C24 H27 Cl2 N O4 Pt'
_chemical_formula_weight         659.45
_chemical_name_systematic
'[\h^2^-4-Allyl-2-methoxy-1-(propoxycarbonylmethoxy)benzene]-<i>trans</i>-dichlorido(quinoline-\k<i>N</i>)platinum(II)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                65.864(4)
_cell_angle_beta                 84.716(3)
_cell_angle_gamma                88.191(3)
_cell_formula_units_Z            2
_cell_length_a                   8.1252(3)
_cell_length_b                   11.7042(4)
_cell_length_c                   13.7340(5)
_cell_measurement_reflns_used    9524
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.7210
_cell_measurement_theta_min      3.1370
_cell_volume                     1186.82(8)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 15.9631
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19752
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.879
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       needle
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.212
_refine_diff_density_min         -1.789
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4867
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0079P)^2^+5.6087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                4458
_reflns_number_total             4867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ly3081sup1.cif
_cod_data_source_block           chi29
_cod_original_cell_volume        1186.82(9)
_cod_database_code               2021378
_shelx_estimated_absorpt_t_min   0.221
_shelx_estimated_absorpt_t_max   0.578