Anionic 1,4-Silyl Migration in (2-(Trimethylsilyl)phenyl)phosphonium Methylides
Kawachi, Atsushi; Yoshioka, Takahiro; Yamamoto, Yohsuke; Organometallics 25 (2006) 2390–; doi:10.1021/om051080o

data_4075002
_publ_section_title
;
 Anionic 1,4-Silyl Migration in (2-(Trimethylsilyl)phenyl)phosphonium
 Methylides
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2390
_journal_paper_doi               10.1021/om051080o
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C12 H22 I P Si'
_chemical_formula_weight         352.26
_chemical_name_common            Compound2b
_chemical_name_systematic
; 
(2-trimethylsilylphenyl)trimethylphosphonium iodide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 109.0350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.2570(2)
_cell_length_b                   12.6420(3)
_cell_length_c                   7.1380(2)
_cell_measurement_temperature    173(2)
_cell_volume                     789.66(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'imaging plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1887
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.179
_exptl_absorpt_correction_T_max  0.6698
_exptl_absorpt_correction_T_min  0.5610
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_coef       0.040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         1887
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.288
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0389P)^2^+0.5898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0603
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                1881
_reflns_number_total             1887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om051080osi20051219_113111.cif
_cod_data_source_block           pme3i
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4075002