Rare Beryllium Icosahedra in the Intermediate Valence Compound CeBe13
Zakiya S. Wilson; Robin T. Macaluso; E. D. Bauer; J. L. Smith; J. D. Thompson; Z. Fisk; George G. Stanley; Julia Y. Chan; Journal of the American Chemical Society 126 (2004) 13926–13927; doi:10.1021/ja045861c

data_4113113
_publ_section_title
;
 Rare Beryllium Icosahedra in the Intermediate Valence Compound CeBe13
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13926
_journal_page_last               13927
_journal_paper_doi               10.1021/ja045861c
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'Be13 Ce'
_chemical_formula_sum            'Be13 Ce'
_chemical_formula_weight         257.25
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.376(2)
_cell_length_b                   10.376(2)
_cell_length_c                   10.376(2)
_cell_measurement_reflns_used    440
_cell_measurement_temperature    100
_cell_measurement_theta_max      45.3
_cell_measurement_theta_min      2.5
_cell_volume                     1117.1(4)
_computing_cell_refinement       'Denzo and Scalepak (Otwinowski & Minor,1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'Denzo and Scalepak (Otwinowski & Minor,1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device       'KappaCCD (with Oxford Cryostream)'
_diffrn_measurement_method       ' \w scans with \k offsets'
_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  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            583
_diffrn_reflns_theta_full        45.12
_diffrn_reflns_theta_max         45.12
_diffrn_reflns_theta_min         3.93
_diffrn_standards_decay_%        <2
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.985
_exptl_absorpt_correction_T_max  0.7407
_exptl_absorpt_correction_T_min  0.2725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'
_exptl_crystal_density_diffrn    3.059
_exptl_crystal_description       fragment
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.798
_refine_diff_density_min         -1.223
_refine_diff_density_rms         0.182
_refine_ls_extinction_coef       0.0042(4)
_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   1.159
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0192
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                179
_reflns_number_total             206
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja045861csi20040803_033827.cif
_cod_data_source_block           CeBe13
_cod_original_sg_symbol_H-M      'F m -3 c '
_cod_database_code               4113113