A decagallane(6) cluster Ga10[Si(CMe3)3]6 with an unprecedented structure
Linti, Gerald; Seifert, Annekathrin; Dalton Transactions  (2008) 3688–3693; doi:10.1039/b802959h

data_7004138
_publ_section_title
;
 A decagallane(6) cluster Ga10[Si(CMe3)3]6 with an unprecedented
 structure
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3688
_journal_page_last               3693
_journal_paper_doi               10.1039/b802959h
_journal_year                    2008
_chemical_formula_moiety
'C72 H162 Ga10 Si6, C48 H108 Ga4 Si4, C4 H8 O'
_chemical_formula_sum            'C124 H278 Ga14 O Si10'
_chemical_formula_weight         3042.44
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 107.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   47.271(10)
_cell_length_b                   21.174(4)
_cell_length_c                   16.663(3)
_cell_measurement_reflns_used    5001
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      1.5
_cell_volume                     15903(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44359
_diffrn_reflns_theta_full        22.38
_diffrn_reflns_theta_max         22.38
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'stoe ipds1'
_exptl_absorpt_coefficient_mu    2.443
_exptl_absorpt_correction_T_max  0.7576
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6416
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         2.296
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         20193
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                14656
_reflns_number_total             20193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802959h.txt
_cod_data_source_block           11_1c
_cod_original_cell_volume        15903(5)
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7004138