Platinum(ii) complexes showing high cytotoxicity toward A2780 ovarian carcinoma cells.
Choroba, Katarzyna; Machura, Barbara; Raposo, Luis R.; Małecki, Jan G; Kula, Slawomir; Pająk, Michał; Erfurt, Karol; Maroń, Anna M; Fernandes, Alexandra R.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13081–13093; doi:10.1039/c9dt02894c

data_7700701
_publ_section_title
;
 Platinum(ii) complexes showing high cytotoxicity toward A2780 ovarian
 carcinoma cells.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13081
_journal_page_last               13093
_journal_paper_doi               10.1039/c9dt02894c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C25 H15 Cl N3 Pt S2, C F3 O3 S'
_chemical_formula_sum            'C26 H15 Cl F3 N3 O3 Pt S3'
_chemical_formula_weight         801.13
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_block_doi                 10.5517/cc14ktcw
_audit_creation_date             2015-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-04-15 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.536(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3288(7)
_cell_length_b                   30.4681(12)
_cell_length_c                   7.9355(4)
_cell_measurement_reflns_used    6103
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.1260
_cell_measurement_theta_min      3.8190
_cell_volume                     2581.4(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -67.00  -15.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -      -11.1527  -77.0000  -90.0000 52

  2 omega  -21.00   61.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -      -11.1527   77.0000   60.0000 82

  3 omega   53.00   78.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -       10.1371 -179.0000   30.0000 25

  4 omega   -3.00   32.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -      -11.1527   19.0000 -120.0000 35

  5 omega  -31.00   22.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -      -11.1527  -19.0000   60.0000 53

  6 omega  -84.00  -59.00   1.0000   24.0450
omega____ theta____ kappa____ phi______ frames
    -      -11.1527  -57.0000    0.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0452826000
_diffrn_orient_matrix_UB_12      0.0060084000
_diffrn_orient_matrix_UB_13      -0.0395851000
_diffrn_orient_matrix_UB_21      0.0324818000
_diffrn_orient_matrix_UB_22      0.0124539000
_diffrn_orient_matrix_UB_23      0.0770742000
_diffrn_orient_matrix_UB_31      0.0361180000
_diffrn_orient_matrix_UB_32      -0.0187405000
_diffrn_orient_matrix_UB_33      0.0385141000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.977
_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       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15850
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         3.383
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.841
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35g (release 09-12-2014 CrysAlis171 .NET)
(compiled Dec  9 2014,15:38:47)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.323
_refine_diff_density_min         -1.324
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4565
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0434
_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^)+(0.0420P)^2^+12.1930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3887
_reflns_number_total             4565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02894c2.cif
_cod_data_source_block           ptaf5otf1
_cod_depositor_comments          'Adding full bibliography for 7700701.cif.'
_cod_database_code               7700701
_shelxl_version_number           2014-3
_chemical_oxdiff_formula         'Pt1 S3 Cl1 N3 O3 F3 C25 H20'
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C7(H7), C10(H10), C11(H11), C14(H14), C15(H15),
 C16(H16), C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24)
;
_shelx_res_checksum              2317
_olex2_submission_special_instructions 'No special instructions were received'