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_4308441
_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 Ga53.57 Mg35.12'
_chemical_formula_weight         6113.63
_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                   19.8742(8)
_cell_length_b                   19.8742(8)
_cell_length_c                   19.8742(8)
_cell_measurement_temperature    293(2)
_cell_volume                     7850.0(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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0146
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11601
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    24.646
_exptl_crystal_density_diffrn    5.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11112
_refine_diff_density_max         0.713
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       0.000011(3)
_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   1.429
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.429
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0244
_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^)+(0.0051P)^2^+280.4631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0575
_reflns_number_gt                494
_reflns_number_total             512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040075u_1.cif
_cod_data_source_block           sad_CCD
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4308441