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_4333601
_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            'Ba6 Ge32 Rh8'
_chemical_formula_weight         3970.20
_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_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                   6.564(2)
_cell_length_b                   6.564(2)
_cell_length_c                   22.037(2)
_cell_measurement_temperature    293(2)
_cell_volume                     949.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            7402
_diffrn_reflns_theta_full        34.95
_diffrn_reflns_theta_max         34.95
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    34.330
_exptl_crystal_density_diffrn    6.943
_exptl_crystal_F_000             1720
_refine_diff_density_max         2.553
_refine_diff_density_min         -2.179
_refine_diff_density_rms         0.367
_refine_ls_extinction_coef       0.00000(13)
_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   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.002
_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          0.1153
_refine_ls_wR_factor_ref         0.1534
_reflns_number_gt                507
_reflns_number_total             672
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302139r_si_002_4.cif
_cod_data_source_block           tau2
_cod_original_cell_volume        949.6(4)
_cod_database_code               4333601