Two-Coordinate Gallium Ion [tBu3Si-Ga-SitBu3]+and the Halonium Ions [tBu3Si-X-SitBu3]+(X = Br, I): Sources of the Supersilyl Cation [tBu3Si]+
Budanow, Alexandra; Sinke, Tanja; Tillmann, Jan; Bolte, Michael; Wagner, Matthias; Lerner, Hans-Wolfram; Organometallics 31 (2012) 7298–; doi:10.1021/om300854e

data_4079581
_publ_section_title
;
 Two-Coordinate Gallium Ion [tBu3Si-Ga-SitBu3]+and the Halonium Ions
 [tBu3Si-X-SitBu3]+(X = Br, I): Sources of the Supersilyl Cation [tBu3Si]+
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              7298
_journal_paper_doi               10.1021/om300854e
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C16 Al F36 O4, C24 H54 Ga Si2'
_chemical_formula_sum            'C40 H54 Al F36 Ga O4 Si2'
_chemical_formula_weight         1435.71
_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                 90.543(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1771(9)
_cell_length_b                   22.5073(16)
_cell_length_c                   21.2123(14)
_cell_measurement_reflns_used    32390
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.845
_cell_measurement_theta_min      3.315
_cell_volume                     5813.5(7)
_computing_cell_refinement       'X-Area (Stoe & Cie, 2001)'
_computing_data_collection       'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction        'X-Area (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008) '
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008) '
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'Genix 3D multilayer optics'
_diffrn_radiation_source         'Genix 3D I\mS microfocus X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            77357
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.46
_diffrn_reflns_theta_min         3.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  0.9602
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'X-Area (Stoe & Cie, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         11912
_refine_ls_number_restraints     798
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.1191
_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^)+(0.1471P)^2^+32.4586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2860
_refine_ls_wR_factor_ref         0.3210
_reflns_number_gt                7331
_reflns_number_total             11912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300854e_si_002.cif
_cod_data_source_block           wa1446
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4079581