Novel Oximato-Bridged Platinum(II) Di- and Trimer(s): Synthetic, Structural, and in Vitro Anticancer Activity Studies
Yulia Yu. Scaffidi-Domianello; Anton A. Legin; Michael A. Jakupec; Alexander Roller; Vadim Yu. Kukushkin; Markus Galanski; Bernhard K. Keppler; Inorganic Chemistry 51 (2012) 7153–7163; doi:10.1021/ic300148e

data_4329602
_publ_section_title
;
 Novel Oximato-Bridged Platinum(II) Di- and Trimer(s): Synthetic,
 Structural, and in Vitro Anticancer Activity Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7153
_journal_page_last               7163
_journal_paper_doi               10.1021/ic300148e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C6 H14 Cl2 N2 O2 Pt'
_chemical_formula_sum            'C6 H14 Cl2 N2 O2 Pt'
_chemical_formula_weight         412.18
_chemical_name_systematic
; 
(SP-4-1)-Dichlorido((1E)-N-hydroxypropane-1-imine-kappaN)(1Z)-N-
hydroxypropane-1-imine-kappaN)platinum(II) 
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_space_group_name_H-M   'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.440(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3305(3)
_cell_length_b                   10.0784(6)
_cell_length_c                   13.1600(7)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.36
_cell_measurement_theta_min      2.56
_cell_volume                     568.14(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21979
_diffrn_reflns_theta_full        29.86
_diffrn_reflns_theta_max         29.86
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    12.792
_exptl_absorpt_correction_T_max  0.5672
_exptl_absorpt_correction_T_min  0.1140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.409
_exptl_crystal_description       stick
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.423
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.136(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2995
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0330P)^2^+0.8621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0631
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                2681
_reflns_number_total             2995
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300148e_si_002_1.cif
_cod_data_source_block           YUSC146B
_cod_database_code               4329602