A new class of platinum(ii) complexes with the phosphine ligand pta which show potent anticancer activity
Živković, M. D.; Kljun, J.; Ilic-Tomic, T.; Pavic, A.; Veselinović, A.; Manojlović, D. D.; Nikodinovic-Runic, J.; Turel, I.; Inorganic Chemistry Frontiers 5 (2018) 39–; doi:10.1039/C7QI00299H

data_4349737
_publ_section_title
;
 A new class of platinum(ii) complexes with the phosphine ligand pta which
 show potent anticancer activity
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              39
_journal_paper_doi               10.1039/C7QI00299H
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C12 H12 Cl3 N O2 Pt S, 1/3(C3 H6 O)'
_chemical_formula_sum            'C13 H14 Cl3 N O2.33333 Pt S'
_chemical_formula_weight         555.08
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.822(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   23.9829(5)
_cell_length_b                   10.1789(3)
_cell_length_c                   20.8153(5)
_cell_measurement_reflns_used    17359
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2820
_cell_measurement_theta_min      3.5080
_cell_volume                     4934.3(2)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_collection
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_data_reduction
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36804
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    9.149
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

CrysAlisPro, Agilent Technologies,

Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)

(compiled Feb  1 2013,16:14:44)

Empirical absorption correction using spherical harmonics,

implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_description       needle
_exptl_crystal_F_000             3152
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0141P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9155
_reflns_number_total             11011
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00299h2.cif
_cod_data_source_block           moa380
_cod_depositor_comments
;

2020-06-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C39 H42 Cl9 N3 O7 Pt3 S3'
_cod_original_formula_weight         1665.25
_cod_original_formula_moiety         '3(C12 H12 Cl3 N O2 Pt S), C3 H6 O'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349737
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.341
_shelx_estimated_absorpt_t_max   0.658
_shelx_res_checksum              27472
_shelx_hkl_checksum              95469