Metal−Ligand Cooperativity in O2Activation: Observation of a “Pt−O−O−C” Peroxo Intermediate§
Scheuermann, Margaret L.; Fekl, Ulrich; Kaminsky, Werner; Goldberg, Karen I.; Organometallics 29 (2010) 4749–; doi:10.1021/om1003946

data_4066318
_publ_section_title
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 Metal&#x2212;Ligand Cooperativity in O2Activation: Observation of a
 &#x201C;Pt&#x2212;O&#x2212;O&#x2212;C&#x201D; Peroxo Intermediate&#x00A7;
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_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              4749
_journal_paper_doi               10.1021/om1003946
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C32 H50 N2 O2 Pt, 3.5(C6 D6)'
_chemical_formula_sum            'C53 H50 D21 N2 O2 Pt'
_chemical_formula_weight         984.33
_chemical_name_common            MLS-3-034
_chemical_name_systematic        MLS-3-034
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                80.727(3)
_cell_angle_beta                 84.903(3)
_cell_angle_gamma                72.956(7)
_cell_formula_units_Z            2
_cell_length_a                   12.0695(9)
_cell_length_b                   13.6977(11)
_cell_length_c                   15.1780(16)
_cell_measurement_reflns_used    528
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     2365.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction        'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'maXus, Zortep'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al. 1996)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w 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  0.0951
_diffrn_reflns_av_sigmaI/netI    0.2105
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  0.6137
_exptl_absorpt_correction_T_min  0.5323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2008
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.077
_refine_diff_density_min         -2.330
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         10886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0129P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                6374
_reflns_number_total             10886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om1003946_si_001.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4066318