Aromatic C–F activation by complexes containing the {Pt2S2} core via nucleophilic substitution: a combined experimental and theoretical study
Nova, Ainara; Mas-Ballesté, Rubén; Ujaque, Gregori; González-Duarte, Pilar; Lledós, Agustí; Dalton Transactions  (2009) 5980–5988; doi:10.1039/b901697j

data_7001749
_publ_section_title
;
 Aromatic C--F activation by complexes containing the {Pt2S2} core via
 nucleophilic substitution: a combined experimental and theoretical
 study
;
_journal_issue                   30
_journal_name_full               'Dalton Transactions'
_journal_page_first              5980
_journal_page_last               5988
_journal_paper_doi               10.1039/b901697j
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_enantioexcess_bulk     0
_chemical_enantioexcess_crystal  0
_chemical_formula_moiety         'C59 H52 F4 N P4 Pt2 S2'
_chemical_formula_sum            'C59 H52 F4 N P4 Pt2 S2'
_chemical_formula_weight         1429.2
_chemical_melting_point          0
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_date             2009-03-18T13:27:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.906(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.7777(5)
_cell_length_b                   19.9091(6)
_cell_length_c                   24.4992(9)
_cell_measurement_reflns_used    3506
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.21
_cell_measurement_wavelength     0.71073
_cell_volume                     6199.3(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SADABS/XPREP'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF2008 (Beurskens et al., 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1264
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7575
_diffrn_reflns_theta_full        22.02
_diffrn_reflns_theta_max         22.02
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.678
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2788
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.928
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7575
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                5380
_reflns_number_total             7575
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b901697j.txt
_cod_data_source_block           IV
_cod_database_code               7001749