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_1520026
_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_formula_moiety         'C67 H72 B N2 P Pt S, 2.6(C H2 Cl2)'
_chemical_formula_sum            'C69.6 H77.2 B Cl5.2 N2 P Pt S'
_chemical_formula_weight         1395.3
_chemical_name_common            '[PtMe(CNXyl)2(TXPB-Me)]'
_chemical_name_systematic
;
 [PtMe(CNXyl)2(TXPB-Me)]
;
_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                93.409(2)
_cell_angle_beta                 105.034(2)
_cell_angle_gamma                95.788(2)
_cell_formula_units_Z            2
_cell_length_a                   13.4975(14)
_cell_length_b                   13.6666(14)
_cell_length_c                   19.036(2)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      1
_cell_measurement_theta_min      0.5441
_cell_volume                     3360.6(6)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49314
_diffrn_reflns_theta_full        32.44
_diffrn_reflns_theta_max         32.44
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.382
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1414
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.667
_refine_diff_density_min         -3.625
_refine_diff_density_rms         0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         23292
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                15191
_reflns_number_total             23292
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om501269x_si_002.cif
_cod_data_source_block           brad14
_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_original_formula_sum        'C69.60 H77.2 B Cl5.2 N2 P Pt S'
_cod_database_code               1520026