Oxidation of Half-Lantern Pt2(II,II) Compounds by Halocarbons. Evidence of Dioxygen Insertion into a Pt(III)-CH3 Bond.
Sicilia, V.; Baya, M.; Borja, P.; Martín, A; Inorganic chemistry 54 (2015) 7316–7324; doi:10.1021/acs.inorgchem.5b00846

data_4346192
_publ_section_title
;
 Oxidation of Half-Lantern Pt2(II,II) Compounds by Halocarbons. Evidence
 of Dioxygen Insertion into a Pt(III)-CH3 Bond.
;
_journal_issue                   15
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7316
_journal_page_last               7324
_journal_paper_doi               10.1021/acs.inorgchem.5b00846
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C35 H24 Cl4 N6 Pt2 S2'
_chemical_formula_weight         1124.70
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.2231(4)
_cell_length_b                   14.5710(2)
_cell_length_c                   27.9052(6)
_cell_measurement_reflns_used    20745
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.7946
_cell_measurement_theta_min      4.1621
_cell_volume                     7003.0(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_details
;
  1 omega  -70.00  -32.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  179.0000   30.0000 76

  2 omega   34.00   82.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  179.0000  -60.0000 96

  3 omega   -6.00   63.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490   37.0000  120.0000 138

  4 omega  -92.00  -30.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.9615  -77.0000  -90.0000 124

  5 omega  -51.00   54.00   0.5000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.1490  -37.0000  -60.0000 210

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'w scans'
_diffrn_orient_matrix_UB_11      -0.0242508771
_diffrn_orient_matrix_UB_12      -0.0370458242
_diffrn_orient_matrix_UB_13      0.0068465721
_diffrn_orient_matrix_UB_21      -0.0195185508
_diffrn_orient_matrix_UB_22      0.0290209586
_diffrn_orient_matrix_UB_23      0.0164898107
_diffrn_orient_matrix_UB_31      -0.0269389625
_diffrn_orient_matrix_UB_32      0.0123879344
_diffrn_orient_matrix_UB_33      -0.0181105872
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40095
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    8.443
_exptl_absorpt_correction_T_max  0.4569
_exptl_absorpt_correction_T_min  0.1731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bloc
_exptl_crystal_F_000             4256
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8464
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0201
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0377
_reflns_number_gt                6524
_reflns_number_total             8464
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00846_si_002.cif
_cod_data_source_block           2a
_cod_original_cell_volume        7003.1(2)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4346192