Formation and Structure of a Platinum(II) Complex Containing TwotransNonstabilized Phosphorus Ylide Ligands: Evidence for Reversible Ylide Dissociation
Dub, Pavel A.; Béthegnies, Aurélien; Daran, Jean-Claude; Poli, Rinaldo; Organometallics 31 (2012) 3081–; doi:10.1021/om2012453

data_4077995
_publ_section_title
;
 Formation and Structure of a Platinum(II) Complex Containing
 TwotransNonstabilized Phosphorus Ylide Ligands: Evidence for Reversible
 Ylide Dissociation
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              3081
_journal_paper_doi               10.1021/om2012453
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H70 Br2 P2 Pt'
_chemical_formula_sum            'C32 H70 Br2 P2 Pt'
_chemical_formula_weight         871.70
_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
_audit_update_record
;
2011-11-14 # Formatted by publCIF
;
_cell_angle_alpha                99.468(3)
_cell_angle_beta                 94.966(3)
_cell_angle_gamma                101.819(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5724(5)
_cell_length_b                   9.8981(6)
_cell_length_c                   10.3109(5)
_cell_measurement_reflns_used    8308
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      36.67
_cell_measurement_theta_min      2.19
_cell_volume                     935.86(9)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996); ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'CCD area detector, APEXII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7913
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.29
_exptl_absorpt_coefficient_mu    5.987
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flattened
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.253
_refine_diff_density_min         -3.364
_refine_diff_density_rms         0.293
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0642
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0566P)^2^+23.7667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1641
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                3007
_reflns_number_total             3490
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2012453_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4077995