Novel Antitumor Platinum(II) Conjugates Containing the Nonsteroidal Anti-inflammatory Agent Diclofenac: Synthesis and Dual Mechanisms of Antiproliferative Effects.
Intini, Francesco Paolo; Zajac, Juraj; Novohradsky, Vojtech; Saltarella, Teresa; Pacifico, Concetta; Brabec, Viktor; Natile, Giovanni; Kasparkova, Jana; Inorganic chemistry 56 (2017) 1483–1497; doi:10.1021/acs.inorgchem.6b02553

data_4345486
_publ_section_title
;
 Novel Antitumor Platinum(II) Conjugates Containing the Nonsteroidal
 Anti-inflammatory Agent Diclofenac: Synthesis and Dual Mechanisms of
 Antiproliferative Effects.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1483
_journal_page_last               1497
_journal_paper_doi               10.1021/acs.inorgchem.6b02553
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C18 H23 Cl4 N3 O2 Pt S'
_chemical_formula_sum            'C18 H23 Cl4 N3 O2 Pt S'
_chemical_formula_weight         682.34
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-05-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.482(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.909(2)
_cell_length_b                   8.1697(12)
_cell_length_c                   18.561(3)
_cell_measurement_reflns_used    23250
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.06
_cell_measurement_theta_min      1.29
_cell_volume                     2391.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla, 2005)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2007
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23250
_diffrn_reflns_theta_full        22.06
_diffrn_reflns_theta_max         22.06
_diffrn_reflns_theta_min         1.29
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.420
_exptl_absorpt_correction_T_max  0.425580
_exptl_absorpt_correction_T_min  0.304024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; G. M. Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.895
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platly
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.155
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.606
_refine_diff_density_min         -1.522
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         23250
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1671
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0852P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.2229
_reflns_number_gt                12932
_reflns_number_total             23250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02553_si_002.cif
_cod_data_source_block           diclotw
_cod_original_cell_volume        2391.8(6)
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               4345486