Reactivity Differences of Pt0Phosphine Complexes in C−C Bond Activation of Asymmetric Acetylenes
Gunay, Ahmet; Müller, Christian; Lachicotte, Rene J.; Brennessel, William W.; Jones, William D.; Organometallics 28 (2009) 6524–; doi:10.1021/om900413a

data_4069792
_publ_section_title
;
 Reactivity Differences of Pt0Phosphine Complexes in C&#x2212;C Bond
 Activation of Asymmetric Acetylenes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6524
_journal_paper_doi               10.1021/om900413a
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C27 H45 F3 P2 Pt'
_chemical_formula_sum            'C27 H45 F3 P2 Pt'
_chemical_formula_weight         683.66
_chemical_name_common            '2b, (dtbpe)Pt(CF3CCPh)'
_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                 110.015(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.029(3)
_cell_length_b                   20.761(5)
_cell_length_c                   13.156(3)
_cell_measurement_reflns_used    3609
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      25.93
_cell_measurement_theta_min      2.20
_cell_volume                     2830.4(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.1735
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22538
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  0.9048
_exptl_absorpt_correction_T_min  0.3884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.542
_refine_diff_density_min         -3.417
_refine_diff_density_rms         0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         5001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0706
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0425P)^2^+40.4410P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1521
_reflns_number_gt                3065
_reflns_number_total             5001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900413a_si_002.cif
_cod_data_source_block           jonag28_2b
_cod_original_cell_volume        2830.3(11)
_cod_database_code               4069792