Wittig-Olefination via an Yttrium-Coordinated Betaine
Mark R. Crimmin; Andrew J. P. White; Chem.Commun. 48 (2012) 1745–; doi:10.1039/c2cc16431k

data_7107319
_publ_section_title
;
 Wittig-Olefination via an Yttrium-Coordinated Betaine
;
_journal_name_full               Chem.Commun.
_journal_page_first              1745
_journal_paper_doi               10.1039/c2cc16431k
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C31 H53 I N2 P Si4 Y'
_chemical_formula_sum            'C31 H53 I N2 P Si4 Y'
_chemical_formula_weight         812.89
_chemical_name_common            'MRC I 018B1'
_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                 92.160(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8866(18)
_cell_length_b                   12.252(3)
_cell_length_c                   36.576(7)
_cell_measurement_reflns_used    1959
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.23
_cell_volume                     3979.5(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1406
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            33017
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.025
_refine_diff_density_max         2.095
_refine_diff_density_min         -1.627
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         9304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0814P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                4742
_reflns_number_total             9304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16431k.txt
_cod_data_source_block           compound1
_cod_original_cell_volume        3979.4(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7107319