1,3-Disila-2-gallata- and -indata allenic Anions [>SiMSi<]-.Li+ (M = Ga, In): Compounds Featuring Double Bonds between Elements of Groups 13 and 14
Norio Nakata; Rika Izumi; Vladimir Ya. Lee; Masaaki Ichinohe; Akira Sekiguchi; Journal of the American Chemical Society 126 (2004) 5058–5059; doi:10.1021/ja040001h

data_4112496
_publ_section_title
;
 1,3-Disila-2-gallata- and -indata allenic Anions [>SiMSi<]-.Li+ (M = Ga,
 In): Compounds Featuring Double Bonds between Elements of Groups 13 and
 14
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5058
_journal_page_last               5059
_journal_paper_doi               10.1021/ja040001h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C58 H122 Ga Li O4 Si6'
_chemical_formula_weight         1128.76
_chemical_melting_point          427(1)
_chemical_name_systematic
; 
 Tetrakis(tetrahydrofuran)lithium(I) 1,1,3,3-tetrakis-
[di-tert-butyl(methyl)silyl]-1,3-disila-2-gallataallene 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 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                 104.763(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.2290(12)
_cell_length_b                   12.0770(5)
_cell_length_c                   24.5730(11)
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.17
_cell_volume                     6953.0(6)
_computing_cell_refinement       'HKL scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        Denzo
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'MacScience DIP2030 Image plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            15933
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_description       cube
_exptl_crystal_F_000             2480
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         15933
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0816P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                9382
_reflns_number_total             15933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja040001h.cif
_cod_data_source_block           a
_cod_original_cell_volume        6953.0(5)
_cod_original_sg_symbol_H-M      'P 2/n '
_cod_database_code               4112496