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_4349738
_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         'C15 H16 Cl I2 N4 O P Pt'
_chemical_formula_sum            'C15 H16 Cl I2 N4 O P Pt'
_chemical_formula_weight         783.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                86.328(4)
_cell_angle_beta                 88.630(4)
_cell_angle_gamma                73.328(5)
_cell_formula_units_Z            2
_cell_length_a                   5.8236(3)
_cell_length_b                   9.9683(6)
_cell_length_c                   17.4696(9)
_cell_measurement_reflns_used    3385
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.1090
_cell_measurement_theta_min      3.2820
_cell_volume                     969.49(10)
_computing_cell_refinement
;

CrysAlisPro, Agilent Technologies,

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

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

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_computing_data_collection
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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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7583
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.506
_exptl_absorpt_coefficient_mu    10.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59254
_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            yellow
_exptl_crystal_density_diffrn    2.684
_exptl_crystal_description       needle
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.258
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4435
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3795
_reflns_number_total             4435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00299h2.cif
_cod_data_source_block           moa372
_cod_original_cell_volume        969.49(9)
_cod_database_code               4349738
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.298
_shelx_estimated_absorpt_t_max   0.618
_shelx_res_checksum              40952
_shelx_hkl_checksum              69748