Yb9Zn4Bi9: Extension of the Zintl Concept to the Mixed-Valent Spectator Cations
Sung-Jin Kim; Jim Salvador; Daniel Bilc; S. D. Mahanti; Mercouri G. Kanatzidis; Journal of the American Chemical Society 123 (2001) 12704–12705; doi:10.1021/ja0168965

data_4115854
_publ_section_title
;
 Yb9Zn4Bi9: Extension of the Zintl Concept to the Mixed-Valent Spectator
 Cations
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12704
_journal_page_last               12705
_journal_paper_doi               10.1021/ja0168965
_journal_volume                  123
_journal_year                    2001
_chemical_formula_sum            'Bi9 Yb9 Zn4'
_chemical_formula_weight         3699.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           55
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a 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                   12.5705(13)
_cell_length_b                   22.028(2)
_cell_length_c                   4.6401(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1284.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0701
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            10247
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    97.371
_exptl_crystal_density_diffrn    9.563
_exptl_crystal_F_000             2994
_refine_diff_density_max         7.258
_refine_diff_density_min         -2.967
_refine_diff_density_rms         1.149
_refine_ls_extinction_coef       0.00086(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   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0378
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                1533
_reflns_number_total             1749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0168965_s1.cif
_cod_data_source_block           Yb9Zn4Bi9
_cod_original_formula_sum        'Yb9 Zn4 Bi9'
_cod_database_code               4115854