Cage-Forming Compounds in the Ba-Rh-Ge System: From Thermoelectrics to Superconductivity
M. Falmbigl; F. Kneidinger; M. Chen; A. Grytsiv; H. Michor; E. Royanian; E. Bauer; H. Effenberger; R. Podloucky; P. Rogl; Inorganic Chemistry 52 (2013) 931–943; doi:10.1021/ic302139r

data_4333600
_publ_section_title
;
 Cage-Forming Compounds in the Ba-Rh-Ge System: From Thermoelectrics to
 Superconductivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              931
_journal_page_last               943
_journal_paper_doi               10.1021/ic302139r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'Ba8 Ge45 Rh'
_chemical_formula_weight         4468.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            1
_cell_length_a                   10.708(2)
_cell_length_b                   10.708(2)
_cell_length_c                   10.708(2)
_cell_measurement_temperature    573(2)
_cell_volume                     1227.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      573(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     0.71069
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1652
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    33.660
_exptl_absorpt_correction_T_max  0.4317
_exptl_absorpt_correction_T_min  0.2839
_exptl_crystal_density_diffrn    6.043
_exptl_crystal_F_000             1933
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.00023(6)
_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   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0000P)^2^+6.9168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0447
_reflns_number_gt                341
_reflns_number_total             516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302139r_si_002_3.cif
_cod_data_source_block           k1_300K
_cod_database_code               4333600