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_7001748
_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_formula_moiety         'C33 H26 F4 P2 Pt1 S2'
_chemical_formula_sum            'C33 H26 F4 P2 Pt S2'
_chemical_formula_weight         819.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-04-22T11:45:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.829(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.393(4)
_cell_length_b                   21.653(6)
_cell_length_c                   12.975(3)
_cell_measurement_reflns_used    1011
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.98
_cell_measurement_wavelength     0.71073
_cell_volume                     3442.0(16)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SMART'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF Beurskens(1999)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega 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  0.0614
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28890
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    4.333
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.431089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.504
_refine_diff_density_min         -1.286
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.398
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0400+0.0000*P+(0.0346P)^2^+0.0000sin\q/\l]
where P = 0.10000Fo^2^ + 0.90000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                4923
_reflns_number_total             7064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901697j.txt
_cod_data_source_block           II
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H26 F4 P2 Pt1 S2'
_cod_database_code               7001748