Gallium-gallium bonds as efficient templates for the generation of a large cage containing twelve gallium atoms.
Uhl, Werner; Voss, Matthias; Layh, Marcus; Rogel, Friedhelm; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3160–3162; doi:10.1039/c001032b

data_7025460
_publ_section_title
;
 Gallium-gallium bonds as efficient templates for the generation of a
 large cage containing twelve gallium atoms.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3160
_journal_page_last               3162
_journal_paper_doi               10.1039/c001032b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C130 H254 Ga12 N18 O13 Si24'
_chemical_formula_weight         3788.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.759(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.602(2)
_cell_length_b                   39.935(4)
_cell_length_c                   31.387(3)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      21.676
_cell_measurement_theta_min      2.149
_cell_volume                     26059(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0686
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21720
_diffrn_reflns_theta_full        24.51
_diffrn_reflns_theta_max         24.51
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    1.367
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8212
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             7888
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
Structure contains disordered thf molecules. A treatment of platon
squeeze accounted for 3043 electrons, which results in 9.5 thf
molecules per asymmetric unit (76 per unit cell).
;
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.846
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     921
_refine_ls_number_reflns         21720
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.847
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0444P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                14035
_reflns_number_total             21720
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c001032b.txt
_cod_data_source_block           squeezed
_cod_original_cell_volume        26060(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7025460