Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes: Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand Exchange and Benzene C-H Activation Processes
J. Christopher Thomas; Jonas C. Peters; Journal of the American Chemical Society 125 (2003) 8870–8888; doi:10.1021/ja0296071

data_4113915
_publ_section_title
;
 Zwitterionic and Cationic Bis(phosphine) Platinum(II) Complexes:
 Structural, Electronic, and Mechanistic Comparisons Relevant to Ligand
 Exchange and Benzene C-H Activation Processes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8870
_journal_page_last               8888
_journal_paper_doi               10.1021/ja0296071
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C51 H61 B O3 P2 Pt'
_chemical_formula_weight         989.84
_chemical_name_common            '[Ph2BP2[Pt(Me)(THF)2THF'
_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     'Patterson method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.614(5)
_cell_angle_beta                 104.361(5)
_cell_angle_gamma                96.489(5)
_cell_formula_units_Z            2
_cell_length_a                   12.210(4)
_cell_length_b                   12.803(4)
_cell_length_c                   16.205(5)
_cell_measurement_reflns_used    12468
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      4.45
_cell_volume                     2257.6(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT v6.2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.916
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans at 5 f settings'
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33738
_diffrn_reflns_theta_full        28.46
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.7795
_exptl_absorpt_correction_T_min  0.6542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       Rhomboidal
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.949
_refine_diff_density_min         -1.545
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    Riding
_refine_ls_matrix_type           'Full matrix'
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.216
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0822
_reflns_number_gt                8047
_reflns_number_total             10448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0296071si20021205_064127_4.cif
_cod_data_source_block           Ph2BP2PtMeTHF2THF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4113915