Isolation of the New Cubic Phases RE4FeGa12-xGex (RE = Sm, Tb; x= 2.5) from Molten Gallium: Single-Crystal Neutron Diffraction Study of the Ga/Ge Distribution
Marina A. Zhuravleva; Xiaoping Wang; Arthur J. Schultz; Thomas Bakas; Mercouri G. Kanatzidis; Inorganic Chemistry 41 (2002) 6056–6061; doi:10.1021/ic025544b

data_4318856
_publ_section_title
;
 Isolation of the New Cubic Phases RE4FeGa12-xGex (RE = Sm, Tb; x= 2.5)
 from Molten Gallium: Single-Crystal Neutron Diffraction Study of the
 Ga/Ge Distribution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6056
_journal_page_last               6061
_journal_paper_doi               10.1021/ic025544b
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Fe Ga12 Ge0 Y4'
_chemical_formula_weight         1248.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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            2
_cell_length_a                   8.5683(12)
_cell_length_b                   8.5683(12)
_cell_length_c                   8.5683(12)
_cell_measurement_temperature    571(2)
_cell_volume                     629.05(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      571(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1927
_diffrn_reflns_theta_full        28.22
_diffrn_reflns_theta_max         28.22
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    44.477
_exptl_crystal_density_diffrn    6.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1108
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.259
_refine_ls_extinction_coef       0.0025(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   1.407
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         99
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0210P)^2^+32.9194P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                93
_reflns_number_total             99
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025544b_s1_3.cif
_cod_data_source_block           1
_cod_database_code               4318856