Thermodynamic control of oxidative addition and reductive elimination processes in cis-bis(dimethoxyboryl)-bis(tricyclohexylphosphine)platinum(II)
Holger Braunschweig; Alexander Damme; Chem.Commun. 49 (2013) 5216–; doi:10.1039/c3cc41444b

data_7109340
_publ_section_title
;
 Thermodynamic control of oxidative addition and reductive elimination
 processes in
 cis-bis(dimethoxyboryl)-bis(tricyclohexylphosphine)platinum(II)
;
_journal_name_full               Chem.Commun.
_journal_page_first              5216
_journal_paper_doi               10.1039/c3cc41444b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C40 H78 B2 O4 P2 Pt'
_chemical_formula_sum            'C40 H78 B2 O4 P2 Pt'
_chemical_formula_weight         901.67
_chemical_name_common
;
?
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.0190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.8325(2)
_cell_length_b                   41.1461(9)
_cell_length_c                   21.8039(5)
_cell_measurement_reflns_used    8134
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.19
_cell_volume                     10615.5(4)
_computing_cell_refinement       'Saint+ ver. 7.68A (Bruker AXS)'
_computing_data_collection       'APEX2 ver. 2010.3 (Bruker AXS)'
_computing_data_reduction        'Saint+ ver. 7.68A (Bruker AXS)'
_computing_molecular_graphics    'XP ver. 5.1 (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multi-layer mirror'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21788
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    2.734
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
The unit cell contains two pentane molecules
which have been treated as a diffuse contribution to the overall
scattering without specific atom positions by SQUEEZE/PLATON.
;
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     880
_refine_ls_number_reflns         21788
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0311P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0730
_refine_ls_wR_factor_ref         0.0779
_reflns_number_gt                15647
_reflns_number_total             21788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41444b.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7109340