Sulfur-Assisted Phenyl Migration from Phosphorus to Platinum in PtW2 and PtMo2 Clusters Containing Thioether-Functionalized Short-Bite Ligands of the Bis(diphenylphosphanyl)amine-Type.
Todisco, Stefano; Mastrorilli, Piero; Latronico, Mario; Gallo, Vito; Englert, Ulli; Re, Nazzareno; Creati, Francesco; Braunstein, Pierre; Inorganic chemistry 54 (2015) 4777–4798; doi:10.1021/acs.inorgchem.5b00223

data_4342864
_publ_section_title
;
 Sulfur-Assisted Phenyl Migration from Phosphorus to Platinum in PtW2 and
 PtMo2 Clusters Containing Thioether-Functionalized Short-Bite Ligands of
 the Bis(diphenylphosphanyl)amine-Type.
;
_journal_issue                   10
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4777
_journal_page_last               4798
_journal_paper_doi               10.1021/acs.inorgchem.5b00223
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C48 H41 Mo2 N O5 P2 Pt S'
_chemical_formula_sum            'C48 H41 Mo2 N O5 P2 Pt S'
_chemical_formula_weight         1192.79
_chemical_name_common            'compound 4'
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.646(2)
_cell_angle_beta                 87.333(2)
_cell_angle_gamma                80.118(2)
_cell_formula_units_Z            2
_cell_length_a                   8.9112(9)
_cell_length_b                   12.4727(13)
_cell_length_c                   20.138(2)
_cell_measurement_reflns_used    3136
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     2201.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega 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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27717
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    3.899
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_description       rod
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         9563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0180P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                7478
_reflns_number_total             9563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00223_si_002.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 4342864--4342865.cif.'
_cod_database_code               4342864