Yb3AuGe2In3: An Ordered Variant of the YbAuIn Structure Exhibiting Mixed-Valent Yb Behavior
Maria Chondroudi; Sebastian C. Peter; Christos D. Malliakas; Mali Balasubramanian; Qing'An Li; Mercouri G. Kanatzidis; Inorganic Chemistry 50 (2011) 1184–1193; doi:10.1021/ic100975x

data_4324384
_publ_section_title
;
 Yb3AuGe2In3: An Ordered Variant of the YbAuIn Structure Exhibiting
 Mixed-Valent Yb Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1184
_journal_page_last               1193
_journal_paper_doi               10.1021/ic100975x
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'Au3 In3 Yb3'
_chemical_formula_weight         1454.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 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                120.00
_cell_formula_units_Z            1
_cell_length_a                   7.7127(11)
_cell_length_b                   7.7127(11)
_cell_length_c                   4.0294(8)
_cell_measurement_temperature    293(2)
_cell_volume                     207.58(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1339
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2949
_diffrn_reflns_theta_full        34.27
_diffrn_reflns_theta_max         34.27
_diffrn_reflns_theta_min         5.06
_exptl_absorpt_coefficient_mu    94.272
_exptl_crystal_density_diffrn    11.635
_exptl_crystal_F_000             594
_refine_diff_density_max         4.004
_refine_diff_density_min         -2.994
_refine_diff_density_rms         0.705
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_coef       0.0037(9)
_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   1.192
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0418
_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^)+(0.0380P)^2^+13.5582P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                356
_reflns_number_total             363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100975x_si_001_2.cif
_cod_data_source_block           31522dt
_cod_database_code               4324384