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_2014791
_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_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
;
  ?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1370(8)
_cell_length_b                   6.1370(8)
_cell_length_c                   6.1370(8)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.57
_cell_measurement_theta_min      5.75
_cell_volume                     231.14(5)
_computing_cell_refinement       'Crysalis RED (Oxford Diffraction, 2001)'
_computing_data_collection       'Crysalis CCD (Oxford Diffraction, 2001)'
_computing_data_reduction        'Crysalis RED'
_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  'Oxford Diffraction Xcalibur CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0149
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1298
_diffrn_reflns_theta_full        34.57
_diffrn_reflns_theta_max         34.57
_diffrn_reflns_theta_min         5.76
_exptl_absorpt_coefficient_mu    13.172
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(Crysalis RED; Oxford Diffraction, 2001; Clark & Reid, 1995)
;
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    3.061
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triangle
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.720
_refine_ls_extinction_coef       0.07(2)
_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   1.272
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_reflns         41
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.272
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0546P)^2^+2.038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                41
_reflns_number_total             41
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1121.cif
_cod_data_source_block           II
_cod_database_code               2014791
_cod_database_fobs_code          2014791