A New Look at Bonding in Trialuminides: Reinvestigation of TaAl3
Cathie L. Condron; Gordon J. Miller; Joel D. Strand; Sergey L. Bud'k; Paul C. Canfield; Inorganic Chemistry 42 (2003) 8371–8376; doi:10.1021/ic034927m

data_4312726
_publ_section_title
;
 A New Look at Bonding in Trialuminides: Reinvestigation of TaAl3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8371
_journal_page_last               8376
_journal_paper_doi               10.1021/ic034927m
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'Al3 Ta'
_chemical_formula_weight         261.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.8412(5)
_cell_length_b                   3.8412(5)
_cell_length_c                   8.5402(17)
_cell_measurement_temperature    293(2)
_cell_volume                     126.01(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0101
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            531
_diffrn_reflns_theta_full        27.84
_diffrn_reflns_theta_max         27.84
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    44.262
_exptl_crystal_density_diffrn    6.902
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             224
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.0217(19)
_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   1.246
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         61
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.0072
_refine_ls_R_factor_gt           0.0072
_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^)+(0.0106P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0166
_refine_ls_wR_factor_ref         0.0166
_reflns_number_gt                61
_reflns_number_total             61
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034927msi20030804_035304.cif
_cod_data_source_block           i4mmm
_cod_database_code               4312726