Double-Icosahedral Li Clusters in a New Binary Compound Ba19Li44: A Reinvestigation of the Ba-Li Phase Diagram
Volodymyr Smetana; Volodymyr Babizhetskyy; Grigori V. Vajenine; Constantin Hoch; Arndt Simon; Inorganic Chemistry 46 (2007) 5425–5428; doi:10.1021/ic070249i

data_4308203
_publ_section_title
;
Double-Icosahedral Li Clusters in a New Binary Compound Ba19Li44: A
Reinvestigation of the Ba-Li Phase Diagram
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5425
_journal_page_last               5428
_journal_paper_doi               10.1021/ic070249i
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'Ba19 Li44'
_chemical_formula_weight         2914.82
_space_group_IT_number           122
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2bw'
_symmetry_space_group_name_H-M   'I -4 2 d'
_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            4
_cell_length_a                   16.3911(5)
_cell_length_b                   16.3911(5)
_cell_length_c                   32.7120(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8788.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.1008
_diffrn_reflns_av_sigmaI/netI    0.0871
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            51584
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    8.349
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4784
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.417
_refine_diff_density_rms         0.184
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_coef       0.0000134(14)
_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   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         7569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.003
_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^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                4572
_reflns_number_total             7569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic070249i-file001.cif
_cod_data_source_block           bali2
_cod_depositor_comments
;

2022-02-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'Ba76 Li176'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     11659.28
_cod_database_code               4308203