RE(AuAl2)nAl2(AuxSi1-x)2: A New Homologous Series of Quaternary Intermetallics Grown from Aluminum Flux
Susan E. Latturner; Mercouri G. Kanatzidis; Inorganic Chemistry 47 (2008) 2089–2097; doi:10.1021/ic701799z

data_4304320
_publ_contact_author
;
M. G. Kanatzidis
;
_publ_contact_author_email       ' m-kanatzidis@northwestern.edu '
_publ_section_title
;
RE(AuAl2)nAl2(AuxSi1-x)2: A New Homologous Series of Quaternary
Intermetallics Grown from Aluminum Flux
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2089
_journal_page_last               2097
_journal_paper_doi               10.1021/ic701799z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'Al4 Au1.96 Nd Si1.04'
_chemical_formula_weight         674.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                   6.0271(6)
_cell_length_b                   6.0271(6)
_cell_length_c                   8.2230(16)
_cell_measurement_temperature    293(2)
_cell_volume                     298.71(7)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Bruker SMART software (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS)'
_diffrn_measurement_method       'phi and omega 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2962
_diffrn_reflns_theta_full        28.89
_diffrn_reflns_theta_max         28.89
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    58.201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.117
_refine_diff_density_min         -3.346
_refine_diff_density_rms         0.597
_refine_ls_extinction_coef       0.0169(10)
_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   1.076
_refine_ls_matrix_type           full
_refine_ls_number_parameters     20
_refine_ls_number_reflns         254
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          3.171
_refine_ls_shift/su_mean         0.425
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0368P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0602
_reflns_number_gt                232
_reflns_number_total             254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701799z-file001_04.cif
_cod_data_source_block           4sl50a
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4304320