Insertion of Dioxygen into a Platinum(II)−Methyl Bond To Form a Platinum(II) Methylperoxo Complex
Grice, Kyle A.; Goldberg, Karen I.; Organometallics 28 (2009) 953–; doi:10.1021/om8011272

data_4068843
_publ_section_title
;
 Insertion of Dioxygen into a Platinum(II)&#x2212;Methyl Bond To Form a
 Platinum(II) Methylperoxo Complex
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              953
_journal_paper_doi               10.1021/om8011272
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C16 H30 N P Pt'
_chemical_formula_sum            'C16 H30 N P Pt'
_chemical_formula_weight         462.46
_chemical_name_common            kag-5-55
_chemical_name_systematic        kag-5-55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 129.060(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7390(18)
_cell_length_b                   15.252(9)
_cell_length_c                   15.366(3)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      .3
_cell_measurement_theta_min      1
_cell_volume                     1772.3(12)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.885
_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  0.1070
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7976
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.84
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    7.997
_exptl_absorpt_correction_T_max  0.0600
_exptl_absorpt_correction_T_min  0.0464
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisim
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.35
_refine_diff_density_max         2.062
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         4502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1139
_reflns_number_gt                2936
_reflns_number_total             4502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8011272_si_002.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1772.3(11)
_cod_original_sg_symbol_H-M      'P 21/c      '
_cod_database_code               4068843