Oxidative Dehydrogenation of Tris(o-isopropylphenyl)phosphines by Platinum Complexes
Baber, Angharad; Fan, Cheng; Norman, David W.; Orpen, A. Guy; Pringle, Paul G.; Wingad, Richard L.; Organometallics 27 (2008) 5906–; doi:10.1021/om800382m

data_4071780
_publ_section_title
;
 Oxidative Dehydrogenation of Tris(o-isopropylphenyl)phosphines by
 Platinum Complexes
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5906
_journal_paper_doi               10.1021/om800382m
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C27 H31 Cl2 P Pt, 2(C H Cl3)'
_chemical_formula_sum            'C29 H33 Cl8 P Pt'
_chemical_formula_weight         891.21
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.331(15)
_cell_angle_beta                 76.72(2)
_cell_angle_gamma                75.780(19)
_cell_formula_units_Z            2
_cell_length_a                   11.281(3)
_cell_length_b                   12.104(2)
_cell_length_c                   13.133(3)
_cell_measurement_reflns_used    108
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.578
_cell_measurement_theta_min      2.187
_cell_volume                     1689.9(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT V6.02 (Bruker, 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_publication_material  'Bruker SHELXTL V6.14 (Bruker AXS, 2003)'
_computing_structure_refinement  'SHELXL V6.12 (Bruker 2001)'
_computing_structure_solution    'SHELXS V6.12 (Bruker 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.5
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0848
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18174
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.851
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.256
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         7680
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0422
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0819
_reflns_number_gt                5989
_reflns_number_total             7680
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800382m_si_002.cif
_cod_data_source_block           2a.2CHCL3_prestosad
_cod_original_cell_volume        1689.8(7)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071780