Activation of Anisole by Organoplatinum(II) Complexes: Evidence for Rate-Determining C‒H Activation
Bonnington, Kevin J.; Zhang, Fenbao; Moustafa, Mahmoud M. Abd Rabo; Cooper, Benjamin F. T.; Jennings, Michael C.; Puddephatt, Richard J.; Organometallics 31 (2012) 306–; doi:10.1021/om200922a

data_4067924
_publ_section_title
;
 Activation of Anisole by Organoplatinum(II) Complexes: Evidence for
 Rate-Determining C--H Activation
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              306
_journal_paper_doi               10.1021/om200922a
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C10 H8 N2 O2 Pt, 2(C O3 F3 S), 2(O)'
_chemical_formula_sum            'C12 H8 F6 N2 O10 Pt S2'
_chemical_formula_weight         713.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                94.007(7)
_cell_angle_beta                 106.983(7)
_cell_angle_gamma                100.868(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7643(8)
_cell_length_b                   10.2250(7)
_cell_length_c                   13.1734(12)
_cell_measurement_reflns_used    1304
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.19
_cell_measurement_theta_min      2.52
_cell_volume                     1098.95(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.1606
_diffrn_reflns_av_sigmaI/netI    0.1217
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28551
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    6.676
_exptl_absorpt_correction_T_max  0.8781
_exptl_absorpt_correction_T_min  0.7313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0045P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1295
_reflns_number_gt                4282
_reflns_number_total             5523
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200922a_si_001.cif
_cod_data_source_block           14
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1098.95(16)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067924