Bis-hydrocarbyl Platinum(II) Ambiphilic Ligand Complexes: Alkyl‒Aryl Exchange between Platinum and Boron
Cowie, Bradley E.; Emslie, David J. H.; Organometallics 34 (2015) 2737–; doi:10.1021/om501269x

data_1520024
_publ_section_title
;
 Bis-hydrocarbyl Platinum(II) Ambiphilic Ligand Complexes: Alkyl--Aryl
 Exchange between Platinum and Boron
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2737
_journal_paper_doi               10.1021/om501269x
_journal_volume                  34
_journal_year                    2015
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C49 H54 B P Pt S, 0.5(C6 H14), C H2 Cl2'
_chemical_formula_sum            'C53 H63 B Cl2 P Pt S'
_chemical_formula_weight         1039.86
_chemical_name_common            PtPh2(TXPB'')
_chemical_name_systematic
;
 PtPh2(TXPB'')
;
_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
_cell_angle_alpha                97.362(4)
_cell_angle_beta                 105.671(4)
_cell_angle_gamma                107.033(3)
_cell_formula_units_Z            2
_cell_length_a                   13.306(3)
_cell_length_b                   14.095(3)
_cell_length_c                   14.176(3)
_cell_measurement_reflns_used    3165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.83
_cell_measurement_theta_min      2.28
_cell_measurement_wavelength     0.71073
_cell_volume                     2384.7(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26200
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    3.166
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4855
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1058
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.524
_refine_diff_density_min         -2.405
_refine_diff_density_rms         0.261
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     532
_refine_ls_number_reflns         9570
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1442
_reflns_number_gt                6926
_reflns_number_total             9570
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om501269x_si_002.cif
_cod_data_source_block           brad16
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1520023--1520026.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1520024