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_4081754
_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         '(C34 H46 B F15 Mg N2 Si4), 1.5(C7 H8)'
_chemical_formula_sum            'C44.5 H58 B F15 Mg N2 Si4'
_chemical_formula_weight         1053.41
_chemical_name_common            Sad234
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.258(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.495(4)
_cell_length_b                   13.6380(14)
_cell_length_c                   19.501(2)
_cell_measurement_temperature    173.(2)
_cell_volume                     10669.3(18)
_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_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35514
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.208
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.881
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         7676
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0608
_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^)+(0.0583P)^2^+34.5327P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1438
_refine_ls_wR_factor_ref         0.1602
_reflns_number_gt                5652
_reflns_number_total             7676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400447q_si_001.cif
_cod_data_source_block           TMEDAMg{Si(SiMe3}3MeB(C6F5)3
_cod_original_cell_volume        10669.3(19)
_cod_original_formula_sum        'C44.50 H58 B F15 Mg N2 Si4'
_cod_database_code               4081754