Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12](8+) cluster: cationic variations on the Wells-Dawson topology.
Fairley, M.; Corum, K. W.; Johns, A.; Unruh, D. K.; Basile, M.; de Groot, J.; Mason, S. E.; Forbes, T. Z.; Chemical communications (Cambridge, England) 51 (2015) 12467–12469; doi:10.1039/c5cc03069b

data_7117551
_publ_section_title
;
 Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12](8+)
 cluster: cationic variations on the Wells-Dawson topology.
;
_journal_issue                   62
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12467
_journal_page_last               12469
_journal_paper_doi               10.1039/c5cc03069b
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C40 H132 Al18 Ga2 O110.5 S8'
_chemical_formula_weight         3263.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2014-01-27T16:47:18-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.852(2)
_cell_angle_beta                 99.861(2)
_cell_angle_gamma                101.175(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0721(7)
_cell_length_b                   16.7628(11)
_cell_length_c                   17.7945(12)
_cell_measurement_temperature    100(2)
_cell_volume                     2900.3(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.97
_diffrn_measured_fraction_theta_max 0.991
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.97
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64071
_diffrn_reflns_point_group_measured_fraction_full 0.97
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_min         1.163
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       blocky
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.696
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     965
_refine_ls_number_reflns         10188
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+5.6088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                7448
_reflns_number_total             10188
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc03069b2.cif
_cod_data_source_block           p-1_a
_cod_original_formula_sum        'C40 H132 Al18 Ga2 O110.50 S8'
_cod_database_code               7117551