Lithium tetrakis(tri-<i>tert</i>-butoxysilanethiolato)gallate(III)
Katarzyna Baranowska; Jaroslaw Chojnacki; Wieslaw Wojnowski; Evelyn Wurster; Acta Crystallographica Section E 58 (2002) m728–m729; doi:10.1107/S160053680202055X

data_2201594
_publ_section_title
;
 Lithium tetrakis(tri-<i>tert</i>-butoxysilanethiolato)gallate(III)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m728
_journal_page_last               m729
_journal_paper_doi               10.1107/S160053680202055X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Li [Ga (C12 H27 O3 S Si)4]'
_chemical_formula_moiety         'C48 H108 Ga Li O12 S4 Si4'
_chemical_formula_sum            'C48 H108 Ga Li O12 S4 Si4'
_chemical_formula_weight         1194.65
_chemical_name_common
'Lithium tetrakis(tri-tert-butoxysilanethiolato)gallate(III)'
_chemical_name_systematic
;
Lithium tetrakis(tri-tert-butoxysilanethiolato)gallate(III)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.16(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.071(5)
_cell_length_b                   23.872(5)
_cell_length_c                   26.189(5)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    199(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     14411(6)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_computing_molecular_graphics    'RESVIEW, (Schwenk, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      199(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area IPDS'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65926
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.610
_exptl_absorpt_correction_T_max  0.9416
_exptl_absorpt_correction_T_min  0.7503
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(IPDS; Stoe & Cie, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       cube
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.384
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1391
_refine_ls_number_reflns         27232
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      0.911
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0758P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1107
_reflns_number_gt                18748
_reflns_number_total             27232
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6190.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201594
_cod_database_fobs_code          2201594