Yb8Ge3Sb5, a Metallic Mixed-Valent Zintl Phase Containing the Polymeric 1\ιnfty[Ge34-] Anions
James R. Salvador; Daniel Bilc; S. D. Mahanti; Tim Hogan; Fu Guo; Mercouri G. Kanatzidis; Journal of the American Chemical Society 126 (2004) 4474–4475; doi:10.1021/ja0395487

data_4112413
_publ_section_title
;
 Yb8Ge3Sb5, a Metallic Mixed-Valent Zintl Phase Containing the Polymeric
 1\\infty[Ge34-] Anions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4474
_journal_page_last               4475
_journal_paper_doi               10.1021/ja0395487
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'Ge3 Sb5 Yb8'
_chemical_formula_weight         2210.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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            4
_cell_length_a                   15.8965(8)
_cell_length_b                   15.8965(8)
_cell_length_c                   6.8206(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1723.56(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5791
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    55.708
_exptl_absorpt_correction_type   Emperical
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    8.520
_exptl_crystal_description       shard
_exptl_crystal_F_000             3644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.755
_refine_diff_density_min         -1.790
_refine_diff_density_rms         0.425
_refine_ls_extinction_coef       0.00059(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   1.264
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.264
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+88.2009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0650
_reflns_number_gt                566
_reflns_number_total             613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0395487si20031111_052331.cif
_cod_data_source_block           ybgesbm
_cod_original_formula_sum        Yb8Ge3Sb5
_cod_database_code               4112413