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_4333602
_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            'Ba36 Ge240 Rh108'
_chemical_formula_weight         33480.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                   8.475(2)
_cell_length_b                   14.725(2)
_cell_length_c                   66.445(2)
_cell_measurement_temperature    298(2)
_cell_volume                     8292(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0819
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       106
_diffrn_reflns_limit_l_min       -106
_diffrn_reflns_number            27574
_diffrn_reflns_theta_full        34.94
_diffrn_reflns_theta_max         34.94
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    30.747
_exptl_absorpt_correction_T_max  0.0230
_exptl_absorpt_correction_T_min  0.0230
_exptl_crystal_density_diffrn    6.705
_exptl_crystal_F_000             14556
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.246
_refine_diff_density_min         -1.998
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       0.0000000(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   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         4563
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.601
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0138P)^2^+109.7210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                3066
_reflns_number_total             4563
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302139r_si_002_5.cif
_cod_data_source_block           tau3
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               4333602