Two cubic polymorphs of AlGeLi
Tillard, Monique; Belin, Claude; Spina, Laurent; Jia, Yong Zhong; Acta Crystallographica Section C 61 (2005) i51–i53; doi:10.1107/S0108270105007171

data_2014790
_publ_section_title
;
 Two cubic polymorphs of AlGeLi
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i51
_journal_page_last               i53
_journal_paper_doi               10.1107/S0108270105007171
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Al Ge Li'
_chemical_formula_moiety         'Al Ge Li'
_chemical_formula_sum            'Al Ge Li'
_chemical_formula_weight         106.51
_chemical_name_common            'Lithium Aluminum Germanium alloy'
_chemical_name_systematic
;
Lithium Aluminum Germanium
;
_space_group_IT_number           216
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_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                   5.9784(9)
_cell_length_b                   5.9784(9)
_cell_length_c                   5.9784(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.85
_cell_measurement_theta_min      5.91
_cell_volume                     213.68(6)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'program (reference?)'
_computing_publication_material  'program (reference?)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1083
_diffrn_reflns_theta_full        34.54
_diffrn_reflns_theta_max         34.54
_diffrn_reflns_theta_min         5.91
_diffrn_standards_decay_%        '< 1 '
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.251
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.32
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(numerical type provided by SHELX76; Sheldrick, 1976)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    3.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.121
_refine_ls_abs_structure_details 'Flack (1983), 28 Friedel pairs?'
_refine_ls_abs_structure_Flack   -0.02(4)
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         67
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.266
_refine_ls_R_factor_all          0.0113
_refine_ls_R_factor_gt           0.0113
_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^)+(0.0094P)^2^+0.1227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0282
_refine_ls_wR_factor_ref         0.0282
_reflns_number_gt                67
_reflns_number_total             67
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1121.cif
_cod_data_source_block           I
_cod_original_cell_volume        213.67(6)
_cod_original_sg_symbol_H-M      'F -4 3 m '
_cod_database_code               2014790
_cod_database_fobs_code          2014790