Hydrogallation of Alkynes: Syntheses of Carbon−Gallium Cages Possessing Heteroadamantane Structures
Uhl, Werner; Cuypers, Lars; Neumüller, Bernhard; Weller, Frank; Organometallics 21 (2002) 2365–; doi:10.1021/om020072u

data_4076815
_publ_section_title
;
 Hydrogallation of Alkynes:&#x00A0; Syntheses of Carbon&#x2212;Gallium
 Cages Possessing Heteroadamantane Structures
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              2365
_journal_paper_doi               10.1021/om020072u
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C32 H66 Ga6'
_chemical_formula_weight         869.17
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           78
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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            4
_cell_length_a                   16.1617(8)
_cell_length_b                   16.1617(8)
_cell_length_c                   14.0998(8)
_cell_measurement_temperature    193(2)
_cell_volume                     3682.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26618
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    4.345
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.403(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.534
_refine_ls_shift/su_mean         0.029
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0227P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0533
_refine_ls_wR_factor_ref         0.0541
_reflns_number_gt                5773
_reflns_number_total             6347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om020072u.cif
_cod_data_source_block           Ga6Et6C4Bu4
_cod_database_code               4076815