Crystal Structure of YbCu6In6 and Mixed Valence Behavior of Yb in YbCu6-xIn6+x (x= 0, 1, and 2) Solid Solution
Udumula Subbarao; Sebastian C. Peter; Inorganic Chemistry 51 (2012) 6326–6332; doi:10.1021/ic300552w

data_4329381
_publ_section_title
;
 Crystal Structure of YbCu6In6 and Mixed Valence Behavior of Yb in
 YbCu6-xIn6+x (x= 0, 1, and 2) Solid Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6326
_journal_page_last               6332
_journal_paper_doi               10.1021/ic300552w
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Cu6.07 In5.93 Yb'
_chemical_formula_weight         1239.61
_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_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                   9.2200(2)
_cell_length_b                   9.2200(2)
_cell_length_c                   5.3976(2)
_cell_measurement_temperature    296(2)
_cell_volume                     458.84(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2745
_diffrn_reflns_theta_full        30.55
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    38.326
_exptl_absorpt_correction_T_max  0.2070
_exptl_absorpt_correction_T_min  0.1142
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    8.972
_exptl_crystal_F_000             1073
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         7.328
_refine_diff_density_min         -8.237
_refine_diff_density_rms         0.697
_refine_ls_extinction_coef       0.0181(16)
_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   1.114
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         232
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0318P)^2^+111.1009P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                231
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300552w_si_001.cif
_cod_data_source_block           yb1
_cod_database_code               4329381