Platinum(II) Complexes Featuring Chiral Diphosphines and N-Heterocyclic Carbene Ligands: Synthesis and Evaluation as Cycloisomerization Catalysts
Brissy, Delphine; Skander, Myriem; Retailleau, Pascal; Frison, Gilles; Marinetti, Angela; Organometallics 28 (2009) 140–; doi:10.1021/om800743r

data_4068351
_publ_section_title
;
 Platinum(II) Complexes Featuring Chiral Diphosphines and N-Heterocyclic
 Carbene Ligands: Synthesis and Evaluation as Cycloisomerization Catalysts
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              140
_journal_paper_doi               10.1021/om800743r
_journal_volume                  28
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety
'C48 H50 I N2 P2 Pt, 0.7(C H Cl3), C H Cl3, I'
_chemical_formula_sum            'C49.7 H51.7 Cl5.1 I2 N2 P2 Pt'
_chemical_formula_weight         1368.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.113(2)
_cell_length_b                   17.062(2)
_cell_length_c                   28.405(5)
_cell_measurement_reflns_used    5719
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.00
_cell_volume                     5385.9(15)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997); COLLECT (Nonius B.V., 1999)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008); CRYSTALBUILDER (Welter, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius kappa-CCD diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            47508
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.87
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.098
_exptl_absorpt_correction_T_max  0.54
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Coppens, (1970)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2658.4
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881; 4557 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     606
_refine_ls_number_reflns         10431
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+8.8279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                8498
_reflns_number_total             10431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800743r_si_001.cif
_cod_data_source_block           complex_8i_prime
_cod_original_sg_symbol_H-M      P212121
_cod_original_formula_sum        'C49.70 H51.70 Cl5.10 I2 N2 P2 Pt'
_cod_database_code               4068351