Chiral Platinum(II) Complexes Featuring Phosphine and Chloroquine Ligands as Cytotoxic and Monofunctional DNA-Binding Agents.
Villarreal, Wilmer; Colina-Vegas, Legna; Rodrigues de Oliveira, Clayton; Tenorio, Juan C.; Ellena, Javier; Gozzo, Fábio C; Cominetti, Marcia Regina; Ferreira, Antonio G.; Ferreira, Marco Antonio Barbosa; Navarro, Maribel; Batista, Alzir A.; Inorganic chemistry 54 (2015) 11709–11720; doi:10.1021/acs.inorgchem.5b01647

data_4346536
_publ_section_title
;
 Chiral Platinum(II) Complexes Featuring Phosphine and Chloroquine Ligands
 as Cytotoxic and Monofunctional DNA-Binding Agents.
;
_journal_issue                   24
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11709
_journal_page_last               11720
_journal_paper_doi               10.1021/acs.inorgchem.5b01647
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C37 H35 Cl N P2 Pt, F6 P'
_chemical_formula_sum            'C37 H35 Cl F6 N P3 Pt'
_chemical_formula_weight         931.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2014-12-05T17:54:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.8020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7870(2)
_cell_length_b                   13.5500(2)
_cell_length_c                   16.9650(3)
_cell_measurement_reflns_used    2664
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     3582.91(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_UB_11      -0.018774
_diffrn_orient_matrix_UB_12      0.06611
_diffrn_orient_matrix_UB_13      -0.026617
_diffrn_orient_matrix_UB_21      0.048294
_diffrn_orient_matrix_UB_22      0
_diffrn_orient_matrix_UB_23      -0.021059
_diffrn_orient_matrix_UB_31      -0.037841
_diffrn_orient_matrix_UB_32      -0.032799
_diffrn_orient_matrix_UB_33      -0.05365
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.104
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            35283
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.69
_diffrn_reflns_theta_min         2.915
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    4.185
_exptl_absorpt_correction_T_max  0.649
_exptl_absorpt_correction_T_min  0.507
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.353
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.173
_refine_diff_density_max         1.898
_refine_diff_density_min         -1.97
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6712
_refine_ls_number_restraints     373
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+8.3976P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                5385
_reflns_number_total             6712
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Pt_quinoline_100k.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               4346536
_shelx_estimated_absorpt_t_min   0.32
_shelx_estimated_absorpt_t_max   0.531