Gallium‒Gallium Bonds As Effective Templates for the Generation of Macrocycles and Supramolecular Entities
Uhl, Werner; Stefaniak, Christina; Voß, Matthias; Kösters, Jutta; Rogel, Friedhelm; Organometallics 31 (2012) 6988–; doi:10.1021/om3008025

data_4079537
_publ_section_title
;
 Gallium--Gallium Bonds As Effective Templates for the Generation of
 Macrocycles and Supramolecular Entities
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              6988
_journal_paper_doi               10.1021/om3008025
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C84 H176 Ga8 N8 O9 Si16'
_chemical_formula_weight         2449.53
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.2320(10)
_cell_angle_beta                 110.3960(10)
_cell_angle_gamma                104.0660(10)
_cell_formula_units_Z            2
_cell_length_a                   19.3512(12)
_cell_length_b                   22.3179(14)
_cell_length_c                   25.9585(17)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      2.16
_cell_volume                     9419.4(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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    0.0658
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       35
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_diffrn_reflns_number            49846
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  0.7869
_exptl_absorpt_correction_T_min  0.7274
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.864
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oktaeder
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.293
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1236
_refine_ls_number_reflns         49846
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      0.902
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0580P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1069
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om3008025_si_004.cif
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_cod_database_code               4079537