Classical versus Bridged Allyl Ligands in Magnesium Complexes: The Role of Solvent
Stephen C. Chmely; Christin N. Carlson; Timothy P. Hanusa; Arnold L. Rheingold; Journal of the American Chemical Society 131 (2009) 6344–6345; doi:10.1021/ja900998t

data_4104346
_publ_contact_author_address
;Department of Chemistry
Vanderbilt University
Nashville, TN 37235
USA
;
_publ_contact_author_email       t.hanusa@vanderbilt.edu
_publ_contact_author_fax         615-343-1234
_publ_contact_author_name        'Timothy P. Hanusa'
_publ_contact_author_phone       615-322-4667
_publ_section_title
;
 Classical versus Bridged Allyl Ligands in Magnesium Complexes: The Role
 of Solvent
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6344
_journal_page_last               6345
_journal_paper_doi               10.1021/ja900998t
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         'C26 H58 Mg O2 Si4'
_chemical_formula_sum            'C26 H58 Mg O2 Si4'
_chemical_formula_weight         539.39
_chemical_name_common            03086
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.666(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.700(1)
_cell_length_b                   17.298(2)
_cell_length_c                   21.756(3)
_cell_measurement_reflns_used    1954
_cell_measurement_temperature    173(2)
_cell_volume                     3632.6(8)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0374
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21973
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.911165
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         6425
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0475
_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^)+(0.0415P)^2^+2.1103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1026
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                4744
_reflns_number_total             6425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja900998t_si_002.cif
_cod_data_source_block           03086
_cod_original_cell_volume        3632.7(8)
_cod_database_code               4104346