Is 2.07 Å a Record for the Shortest Pt-S Distance? Revision of Two Reported X-ray Structures
Andrea Ienco; Maria Caporali; Fabrizio Zanobini; Carlo Mealli; Inorganic Chemistry 48 (2009) 3840–3847; doi:10.1021/ic8023748

data_4301985
_publ_contact_author             'Ienco, Andrea'
_publ_contact_author_email       andrea.ienco@iccom.cnr.it
_publ_section_title
;
Is 2.07 \%A a Record for the Shortest Pt-S Distance? Revision of Two
Reported X-ray Structures
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3840
_journal_page_last               3847
_journal_paper_doi               10.1021/ic8023748
_journal_volume                  48
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C72 H62 O2 P4 Pt2, 2(B F4)'
_chemical_formula_sum            'C72 H62 B2 F8 O2 P4 Pt2'
_chemical_formula_weight         1646.9
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-10-02T12:44:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.563(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.168(3)
_cell_length_b                   18.242(5)
_cell_length_c                   20.545(3)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2108
_cell_measurement_theta_min      3.6617
_cell_measurement_wavelength     0.71073
_cell_volume                     6432(2)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
        (compiled Jan 20 2006,12:36:28)
;
_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    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.985
_diffrn_orient_matrix_UB_11      -0.0135015339
_diffrn_orient_matrix_UB_12      -0.0329006871
_diffrn_orient_matrix_UB_13      0.0141924427
_diffrn_orient_matrix_UB_21      -0.0270900108
_diffrn_orient_matrix_UB_22      -0.0045574668
_diffrn_orient_matrix_UB_23      -0.0263775058
_diffrn_orient_matrix_UB_31      0.0281516873
_diffrn_orient_matrix_UB_32      -0.0202083004
_diffrn_orient_matrix_UB_33      -0.01723124
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1
_diffrn_reflns_av_unetI/netI     0.136
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18659
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         3.68
_exptl_absorpt_coefficient_mu    4.515
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5892
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.92
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1095
_reflns_number_gt                3104
_reflns_number_total             5892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8023748_si_002_2.cif
_cod_data_source_block           ptm1b
_cod_database_code               4301985