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_4082876
_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         'C17 H17 Cl F2 N2 Pt'
_chemical_formula_sum            'C17 H17 Cl F2 N2 Pt'
_chemical_formula_weight         517.86
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4586(3)
_cell_length_b                   14.3806(4)
_cell_length_c                   10.5502(5)
_cell_measurement_reflns_used    9210
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.12
_cell_measurement_theta_min      2.39
_cell_volume                     1586.76(10)
_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 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.336
_diffrn_reflns_theta_min         2.394
_diffrn_source                   microfocus
_exptl_absorpt_coefficient_mu    9.031
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       prism
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.109
_refine_diff_density_min         -3.658
_refine_diff_density_rms         0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         6687
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+15.0000P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1659
_refine_ls_wR_factor_ref         0.1716
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5741
_reflns_number_total             6687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5000908_si_002.cif
_cod_data_source_block           mo_IAJRB84_0m_pnma
_cod_depositor_comments          'Adding full bibliography for 4082876.cif.'
_cod_database_code               4082876