A new complex intermetallic phase in the system Al‒Cu‒Ta with familiar clusters and packing principles
Dshemuchadse, Julia; Bigler, Sandro; Simonov, Arkadiy; Weber, Thomas; Steurer, Walter; Acta Crystallographica Section B 69 (2013) 238–248; doi:10.1107/S2052519213012761

data_2105469
_publ_section_title
;
 A new complex intermetallic phase in the system Al--Cu--Ta with familiar
 clusters and packing principles
;
_journal_coeditor_code           SN5123
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              238
_journal_page_last               248
_journal_paper_doi               10.1107/S2052519213012761
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'Al220.86 Cu13.7 Ta150'
_chemical_formula_weight         33971.80
_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_hydrogens   notdet
_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                   13.5120(18)
_cell_length_b                   13.5120(18)
_cell_length_c                   39.022(5)
_cell_measurement_temperature    293(2)
_cell_volume                     6169.9(14)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'CrystalMaker (R)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'MAR300 image plate'
_diffrn_measurement_method       \f-scan
_diffrn_radiation_monochromator  'quartz (101)'
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a1
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            86727
_diffrn_reflns_theta_full        27.05
_diffrn_reflns_theta_max         27.05
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    68.097
_exptl_absorpt_correction_T_max  0.2345
_exptl_absorpt_correction_T_min  0.1319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    9.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             14218
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.331
_refine_diff_density_min         -2.738
_refine_ls_extinction_coef       0.000048(2)
_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   1.221
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0099P)^2^+416.2244P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0614
_refine_ls_wR_factor_ref         0.0631
_reflns_number_gt                2556
_reflns_number_total             2608
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            sn5123.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 63 / m m c'
_cod_original_formula_sum        'Al220.86 Cu13.70 Ta150'
_cod_database_code               2105469