Li~8~Cu~12+<i>x~</i>Al~6{-~<i>x</i>} (<i>x</i> = 1.16): a new structure type related to Laves phases
Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Tarasiuk, Ivan; Pauly, Hermann; Ehrenberg, Helmut; Acta Crystallographica Section C 64 (2008) i15–i17; doi:10.1107/S0108270107065985

data_2016460
_publ_section_title
;
 Li~8~Cu~12+<i>x~</i>Al~6{-~<i>x</i>} (<i>x</i> = 1.16): a new
 structure type related to Laves phases
;
_journal_coeditor_code           SQ3108
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i15
_journal_page_last               i17
_journal_paper_doi               10.1107/S0108270107065985
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Li8 Cu13.16 Al4.84'
_chemical_formula_moiety         'Al4.84 Cu13.16 , 8Li'
_chemical_formula_sum            'Al4.84 Cu13.16 Li8'
_chemical_formula_weight         1022.27
_chemical_name_systematic
;
lithium copper aluminide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.9351(10)
_cell_length_b                   4.9351(10)
_cell_length_c                   18.380(4)
_cell_measurement_reflns_used    188
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      4.44
_cell_volume                     387.68(14)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       \w
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            1046
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         4.44
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.869
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    4.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468.5
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.883
_refine_diff_density_min         -0.845
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0339P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                133
_reflns_number_total             188
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3108.cif
_cod_data_source_block           I
_cod_database_code               2016460
_cod_database_fobs_code          2016460