Li~12~Cu~12.60~Al~14.37~: a new ternary derivative of the binary Laves phases
Pavlyuk, Volodymyr; Dmytriv, Grygoriy; Tarasiuk, Ivan; Chumak, Ihor; Ehrenberg, Helmut; Acta Crystallographica Section C 67 (2011) i59–i62; doi:10.1107/S0108270111048566

data_2018326
_publ_section_title
;
 Li~12~Cu~12.60~Al~14.37~: a new ternary derivative of the binary Laves
 phases
;
_journal_coeditor_code           KU3057
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i59
_journal_page_last               i62
_journal_paper_doi               10.1107/S0108270111048566
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Li12 Cu12.60 Al14.37'
_chemical_formula_moiety         'Al14.37 Cu12.60 Li12'
_chemical_formula_sum            'Al14.37 Cu12.6 Li12'
_chemical_formula_weight         1271.71
_chemical_name_systematic
;
dodecalithium dodecacopper tetradecaaluminium
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   4.9301(8)
_cell_length_b                   4.9301(8)
_cell_length_c                   27.561(6)
_cell_measurement_reflns_used    863
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      4.44
_cell_volume                     580.15(18)
_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, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            863
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_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    11.821
_exptl_absorpt_correction_T_max  0.698
_exptl_absorpt_correction_T_min  0.291
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    3.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             588.6
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.670
_refine_diff_density_min         -1.706
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1061P)^2^+0.4112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1568
_refine_ls_wR_factor_ref         0.1584
_reflns_number_gt                173
_reflns_number_total             182
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3057.cif
_cod_data_source_block           I
_cod_original_cell_volume        580.2(3)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'Al14.37 Cu12.60 Li12'
_cod_database_code               2018326
_cod_database_fobs_code          2018326