Nucleophilicity of Neutral versus Cationic Magnesium Silyl Compounds
Yan, KaKing; Upton, Brianna M.; Zhu, Jing; Ellern, Arkady; Sadow, Aaron D.; Organometallics 32 (2013) 6834–; doi:10.1021/om400447q

data_4081756
_publ_section_title
;
 Nucleophilicity of Neutral versus Cationic Magnesium Silyl Compounds
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              6834
_journal_paper_doi               10.1021/om400447q
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C19 H47 I Mg N2 Si4, C6 H6'
_chemical_formula_sum            'C25 H53 I Mg N2 Si4'
_chemical_formula_weight         645.26
_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           'APEX2 v2010.11-3'
_cell_angle_alpha                90
_cell_angle_beta                 95.298(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.136(2)
_cell_length_b                   11.932(3)
_cell_length_c                   32.312(7)
_cell_measurement_reflns_used    3636
_cell_measurement_temperature    173.(2)
_cell_measurement_theta_max      22.9579
_cell_measurement_theta_min      2.2697
_cell_volume                     3507.3(14)
_computing_cell_refinement       'SAINT V7.66A (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 Suite (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.66A (Bruker AXS, 2009)'
_computing_molecular_graphics    'XSHELL (Bruker AXS, 2007)'
_computing_publication_material  'APEX2 Suite (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ' BRUKER APEX2 CCD Diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24464
_diffrn_reflns_theta_full        23.79
_diffrn_reflns_theta_max         23.79
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    1.083
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.874
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0582P)^2^+1.1830P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                4054
_reflns_number_total             5372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400447q_si_001.cif
_cod_data_source_block           DPEMg{Si(SiMe3)3}I
_cod_original_cell_volume        3507.3(13)
_cod_database_code               4081756