Exploring the Scope of [Pt2(4-FC6H4)4(μ-SEt2)2] as a Precursor for New Organometallic Platinum(II) and Platinum(IV) Antitumor Agents
Escolà, Anna; Crespo, Margarita; Quirante, Josefina; Cortés, Roldán; Jayaraman, Anusha; Badía, Josefa; Baldomà, Laura; Calvet, Teresa; Font-Bardía, Mercè; Cascante, Marta; Organometallics 33 (2014) 1740–; doi:10.1021/om5000908

data_4082875
_publ_section_title
;
 Exploring the Scope of [Pt2(4-FC6H4)4(\m-SEt2)2] as a Precursor for New
 Organometallic Platinum(II) and Platinum(IV) Antitumor Agents
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1740
_journal_paper_doi               10.1021/om5000908
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C23 H23 Br F2 N2 Pt'
_chemical_formula_sum            'C23 H23 Br F2 N2 Pt'
_chemical_formula_weight         640.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 106.237(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.6225(6)
_cell_length_b                   33.050(3)
_cell_length_c                   8.6640(7)
_cell_measurement_reflns_used    9799
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.08
_cell_measurement_theta_min      2.46
_cell_volume                     2095.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP (Brueggermann and Smith, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'high brilliance Incoatec Microfocus Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33097
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    8.631
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.030
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.561
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.482
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0000P)^2^+18.3528P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                3702
_reflns_number_total             3720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5000908_si_002.cif
_cod_data_source_block           mo_iajrb35_0m_a
_cod_depositor_comments          'Adding full bibliography for 4082875.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               4082875