Hydrogallation of Alkynes with H-GaCl2: Formation of Organoelement Dichlorogallium Compounds Potentially Applicable as Chelating Lewis Acids
Werner Uhl; Michael Claesener; Inorganic Chemistry 47 (2008) 4463–4470; doi:10.1021/ic700767a

data_4303967
_publ_section_title
;
Hydrogallation of Alkynes with H-GaCl2: Formation of Organoelement
Dichlorogallium Compounds Potentially Applicable as Chelating Lewis Acids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4463
_journal_page_last               4470
_journal_paper_doi               10.1021/ic700767a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C33 H63 Cl6 Ga3 O3 Si3'
_chemical_formula_weight         1013.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.142(10)
_cell_length_b                   13.559(5)
_cell_length_c                   28.259(11)
_cell_measurement_temperature    153(2)
_cell_volume                     9634(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1157
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            93697
_diffrn_reflns_theta_full        28.12
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.102
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         11669
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0459P)^2^+3.2614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1026
_reflns_number_gt                7883
_reflns_number_total             11669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700767a-8et2o3.cif
_cod_data_source_block           sad1_compound_8(Et2O)3
_cod_original_cell_volume        9633(6)
_cod_database_code               4303967