On the possibility for Rb- and Eu-cation ordering in type-I clathrates: synthesis and homogeneity range of the novel compounds Rb~8{‒~<i>x</i>}Eu~<i>x~</i>(In,Ge)~46~ (0.6 {łeq} <i>x</i> {łeq} 1.8)
Schäfer, Marion C.; Bobev, Svilen; Acta Crystallographica Section C 69 (2013) 1457–1461; doi:10.1107/S0108270113030011

data_2019300
_publ_section_title
;
 On the possibility for Rb- and Eu-cation ordering in type-I clathrates:
 synthesis and homogeneity range of the novel compounds
 Rb~8{--~<i>x</i>}Eu~<i>x~</i>(In,Ge)~46~ (0.6 {\/leq} <i>x</i> {\/leq}
 1.8)
;
_journal_coeditor_code           FN3157
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1457
_journal_page_last               1461
_journal_paper_doi               10.1107/S0108270113030011
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Rb7.39 Eu0.61 In8.88 Ge37.12'
_chemical_formula_moiety         'Rb7.39(3) Eu0.61(3) In8.88(5) Ge37.12(5)'
_chemical_formula_sum            'Eu0.61 Ge37.12 In8.88 Rb7.39'
_chemical_formula_weight         4438.46
_chemical_name_systematic
;
Heptarubidium europium nonaindium heptatriacontagermanide
;
_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_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                   11.0292(9)
_cell_length_b                   11.0292(9)
_cell_length_c                   11.0292(9)
_cell_measurement_reflns_used    1008
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.93
_cell_measurement_theta_min      4.13
_cell_volume                     1341.63(19)
_computing_cell_refinement       'SMART (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker, 2007)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0566
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12572
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.12
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    31.510
_exptl_absorpt_correction_T_max  0.1366
_exptl_absorpt_correction_T_min  0.0813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver--grey
_exptl_crystal_density_diffrn    5.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1935
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.722
_refine_diff_density_min         -1.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0177
_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^)+(0.0132P)^2^+9.8432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                298
_reflns_number_total             324
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3157.cif
_cod_data_source_block           I
_cod_database_code               2019300