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_4346193
_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            'C42 H38 Br2 N6 O2 Pt2 S2'
_chemical_formula_weight         1272.90
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                86.9540(10)
_cell_angle_beta                 83.4490(10)
_cell_angle_gamma                81.9950(10)
_cell_formula_units_Z            4
_cell_length_a                   11.5273(2)
_cell_length_b                   14.2658(2)
_cell_length_c                   24.2312(3)
_cell_measurement_reflns_used    22366
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.5900
_cell_measurement_theta_min      4.2730
_cell_volume                     3917.33(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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 0.909
_diffrn_measurement_details
;
  1 omega  -38.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   19.0000  120.0000 87

  2 omega  -15.00   19.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000  150.0000 34

  3 omega  -17.00   15.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000    0.0000 32

  4 omega  -45.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  -57.0000 -150.0000 93

  5 omega    1.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000    0.0000 94

  6 omega   69.00  104.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  179.0000 -180.0000 35

  7 omega  -41.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  -37.0000   90.0000 91

  8 omega  -93.00    2.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -57.0000  -30.0000 95

  9 omega  -25.00   23.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803  -99.0000 -120.0000 48

 10 omega  -46.00   48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.1803   57.0000    0.0000 94

 11 omega    1.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000 -150.0000 94

 12 omega  -25.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678  -99.0000  150.0000 94

 13 omega    1.00   95.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       24.3678   57.0000  120.0000 94

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0258446000
_diffrn_orient_matrix_UB_12      0.0481011000
_diffrn_orient_matrix_UB_13      -0.0009506000
_diffrn_orient_matrix_UB_21      0.0564776000
_diffrn_orient_matrix_UB_22      0.0145211000
_diffrn_orient_matrix_UB_23      -0.0003064000
_diffrn_orient_matrix_UB_31      0.0069944000
_diffrn_orient_matrix_UB_32      0.0002013000
_diffrn_orient_matrix_UB_33      -0.0294688000
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            74717
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.76
_diffrn_reflns_theta_min         4.22
_exptl_absorpt_coefficient_mu    9.328
_exptl_absorpt_correction_T_max  0.8354
_exptl_absorpt_correction_T_min  0.1341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         6.822
_refine_diff_density_min         -3.276
_refine_diff_density_rms         0.252
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         20284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+46.4074P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1126
_reflns_number_gt                16053
_reflns_number_total             20284
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00846_si_002.cif
_cod_data_source_block           2b
_cod_database_code               4346193