The intermetallic compound Gd~6~Ta~4~Al~43~
Condron, Cathie L.; Strand, Joel D.; Miller, Gordon J.; Canfield, Paul C.; Acta Crystallographica Section E 59 (2003) i147–i148; doi:10.1107/S1600536803021640

data_2202734
_publ_section_title
;
 The intermetallic compound Gd~6~Ta~4~Al~43~
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i147
_journal_page_last               i148
_journal_paper_doi               10.1107/S1600536803021640
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'Gd6 Ta4 Al43'
_chemical_formula_moiety         'Al43 Gd6 Ta4'
_chemical_formula_structural     'Gd6 Ta4 Al43'
_chemical_formula_sum            'Al43 Gd6 Ta4'
_chemical_formula_weight         2827.44
_chemical_name_common            'gadolinium tantalum aluminum'
_chemical_name_systematic        'gadolinium tantalum aluminum'
_space_group_IT_number           193
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2'
_symmetry_space_group_name_H-M   'P 63/m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.1047(16)
_cell_length_b                   11.1047(16)
_cell_length_c                   17.885(4)
_cell_measurement_reflns_used    12079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.483
_cell_measurement_theta_min      4.555
_cell_volume                     1910.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Balls and Sticks (Kang & Ozawa, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2001)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11039
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.664
_exptl_absorpt_correction_T_max  0.322
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS2.03; Sheldrick, 2002)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2470
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.509
_refine_diff_density_min         -0.849
_refine_ls_extinction_coef       0.00078(5)
_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   1.340
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.340
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0157P)^2^+8.7197P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0430
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                859
_reflns_number_total             873
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg6025.cif
_cod_data_source_block           I
_cod_original_cell_volume        1910.0(5)
_cod_database_code               2202734
_cod_database_fobs_code          2202734