Mg35Cu24Ga53: A Three-Dimensional Cubic Network Composed of Interconnected Cu6Ga6 Icosahedra, Mg-Centered Ga16 Icosioctahedra, and a Magnesium Lattice
Qisheng Lin; John D. Corbett; Inorganic Chemistry 44 (2005) 512–518; doi:10.1021/ic040075u

data_4308442
_publ_section_title
;
Mg35Cu24Ga53: A Three-Dimensional Cubic Network Composed of
Interconnected Cu6Ga6 Icosahedra, Mg-Centered Ga16 Icosioctahedra, and a
Magnesium Lattice
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              512
_journal_page_last               518
_journal_paper_doi               10.1021/ic040075u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'Cu24 Ga52.67 Mg35.07'
_chemical_formula_weight         6049.43
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_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                   19.8646(7)
_cell_length_b                   19.8646(7)
_cell_length_c                   19.8646(7)
_cell_measurement_temperature    293(2)
_cell_volume                     7838.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1058
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3416
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    24.377
_exptl_crystal_density_diffrn    5.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10998
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.000098(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0261
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+144.1238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                255
_reflns_number_total             374
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040075u_2.cif
_cod_data_source_block           f2_Rigaku
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4308442