Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or Three Terminal Ethynyl Groups
Marcus Schiefer; N. Dastagiri Reddy; Hans-Jürgen Ahn; Andreas Stasch; Herbert W. Roesky; A. Christine Schlicker; Hans-Georg Schmidt; Mathias Noltemeyer; Denis Vidovic; Inorganic Chemistry 42 (2003) 4970–4976; doi:10.1021/ic0342806

data_4313968
_publ_section_title
;
 Neutral and Ionic Aluminum, Gallium, and Indium Compounds Carrying Two or
 Three Terminal Ethynyl Groups
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4970
_journal_page_last               4976
_journal_paper_doi               10.1021/ic0342806
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50 H93 Ga Li N O10 Si4'
_chemical_formula_weight         1057.27
_chemical_name_systematic
;
compound 2
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.19(8)
_cell_angle_beta                 84.09(7)
_cell_angle_gamma                79.29(7)
_cell_formula_units_Z            2
_cell_length_a                   13.284(17)
_cell_length_b                   15.030(14)
_cell_length_c                   17.574(17)
_cell_measurement_temperature    200(2)
_cell_volume                     3128(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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1077
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5964
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  0.7284
_exptl_absorpt_correction_T_min  0.6936
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.053
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5774
_refine_ls_number_restraints     830
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0740
_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^)+(0.1300P)^2^+7.1300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2130
_reflns_number_gt                4365
_reflns_number_total             5774
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            ic0342806_02.cif
_cod_data_source_block           r1007c
_cod_original_formula_sum        'C50 H93  Ga Li N O10 Si4'
_cod_database_code               4313968