Metallic Yb2AuGe3: An Ordered Superstructure in the AlB2-Type Family with Mixed-Valent Yb and a High-Temperature Phase Transition
Sebastian C. Peter; Sumanta Sarkar; Mercouri G. Kanatzidis; Inorganic Chemistry 51 (2012) 10793–10799; doi:10.1021/ic301197w

data_4330638
_publ_section_title
;
 Metallic Yb2AuGe3: An Ordered Superstructure in the AlB2-Type Family with
 Mixed-Valent Yb and a High-Temperature Phase Transition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10793
_journal_page_last               10799
_journal_paper_doi               10.1021/ic301197w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Au1.03 Ge2.97 Yb2'
_chemical_formula_weight         764.39
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m m'
_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            8
_cell_length_a                   8.5124(17)
_cell_length_b                   14.730(3)
_cell_length_c                   8.4995(17)
_cell_measurement_reflns_used    3715
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.26
_cell_measurement_theta_min      4.79
_cell_volume                     1065.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'stoe ipds 2'
_diffrn_measurement_method       rotation
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3715
_diffrn_reflns_theta_full        34.26
_diffrn_reflns_theta_max         34.26
_diffrn_reflns_theta_min         4.79
_exptl_absorpt_coefficient_mu    79.326
_exptl_absorpt_correction_T_max  0.0610
_exptl_absorpt_correction_T_min  0.0377
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    9.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             2531
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         8.003
_refine_diff_density_min         -11.332
_refine_diff_density_rms         0.738
_refine_ls_extinction_coef       0.00019(4)
_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   1.188
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0544
_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^)+(0.0306P)^2^+142.2857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1212
_reflns_number_gt                608
_reflns_number_total             640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301197w_si_002.cif
_cod_data_source_block           fmmm
_cod_database_code               4330638