Gallium‒Gallium Bonds as Key Building Blocks for the Formation of Large Organometallic Macrocycles, on the Way to a Mesoporous Molecule
Uhl, Werner; Fick, Anna-Christina; Spies, Thomas; Geiseler, Gertraud; Harms, Klaus; Organometallics 23 (2004) 72–75; doi:10.1021/om0306170

data_4086445
_publ_section_title
;
 Gallium--Gallium Bonds as Key Building Blocks for the Formation of Large
 Organometallic Macrocycles, on the Way to a Mesoporous Molecule
;
_journal_coden_ASTM              ORGND7
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.1021/om0306170
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C76 H88 F4 Ga4 O8 Si8'
_chemical_formula_weight         1709.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.266(6)
_cell_angle_beta                 105.679(6)
_cell_angle_gamma                107.488(6)
_cell_formula_units_Z            2
_cell_length_a                   14.1240(10)
_cell_length_b                   17.8050(10)
_cell_length_c                   20.020(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4603.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0622
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            54648
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.315
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.296
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         17938
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0725
_refine_ls_shift/su_max          0.485
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2082
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                11291
_reflns_number_total             17938
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0306170.cif
_cod_data_source_block           C152H176F8Ga8O16Si16
_cod_original_cell_volume        4603.0(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4086445