Phosphinic Platinum Complexes with 8-Thiotheophylline Derivatives: Synthesis, Characterization, and Antiproliferative Activity
P. Bergamini; V. Bertolasi; L. Marvelli; A. Canella; R. Gavioli; N. Mantovani; S. Mañas; A. Romerosa; Inorganic Chemistry 46 (2007) 4267–4276; doi:10.1021/ic062133c

data_4307650
_publ_section_title
;
Phosphinic Platinum Complexes with 8-Thiotheophylline Derivatives:
Synthesis, Characterization, and Antiproliferative Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4267
_journal_page_last               4276
_journal_paper_doi               10.1021/ic062133c
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C24 H27 Cl2 N3 P2 Pt'
_chemical_formula_sum            'C24 H27 Cl2 N3 P2 Pt'
_chemical_formula_weight         685.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.6850(7)
_cell_angle_beta                 72.9330(8)
_cell_angle_gamma                70.871(1)
_cell_formula_units_Z            2
_cell_length_a                   9.8553(1)
_cell_length_b                   10.5419(2)
_cell_length_c                   13.0706(3)
_cell_measurement_reflns_used    13313
_cell_measurement_temperature    295
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.2
_cell_volume                     1226.46(4)
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f scans and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.068
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19814
_diffrn_reflns_theta_full        30.06
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.2
_exptl_absorpt_coefficient_mu    6.087
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SORTAV (R.H. Blessing, Acta Crystallogr., 1995, A51, 33)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.699
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0130(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0330
_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^)+(0.0390P)^2^+1.3824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                6355
_reflns_number_total             7031
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic062133c-file001.cif
_cod_data_source_block           (1)
_cod_database_code               4307650