#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304320.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304320
loop_
_publ_author_name
'Susan E. Latturner'
'Mercouri G. Kanatzidis'
_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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0368P)²+0.0000P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'y+1/2, x+1/2, -z'
'-y, -x, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'
'-y-1/2, -x-1/2, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Au1 Au 0.2500 0.2500 0.34984(10) 0.0019(3) Uani 0.969(5) 8 d SP . .
Si1 Si 0.2500 0.2500 0.34984(10) 0.0019(3) Uani 0.03 8 d SP . .
Au2 Au 0.2500 0.2500 0.6438(7) 0.001(2) Uani 0.010(5) 8 d SP . .
Si2 Si 0.2500 0.2500 0.6438(7) 0.001(2) Uani 0.99 8 d SP . .
Au3 Au 0.7500 0.2500 0.0000 0.0010(3) Uani 1 8 d S . .
Nd1 Nd 0.7500 0.2500 0.5000 0.0021(4) Uani 1 8 d S . .
Al1 Al 0.0005(3) 0.0005(3) 0.1783(4) 0.0032(8) Uani 1 2 d S . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Au2 Au1 Al1 123.56(7) . . ?
Au2 Au1 Al1 123.56(7) . 2 ?
Al1 Au1 Al1 112.87(13) . 2 ?
Au2 Au1 Al1 123.56(7) . 4 ?
Al1 Au1 Al1 72.20(7) . 4 ?
Al1 Au1 Al1 72.20(7) 2 4 ?
Au2 Au1 Al1 123.56(7) . 3 ?
Al1 Au1 Al1 72.20(7) . 3 ?
Al1 Au1 Al1 72.20(7) 2 3 ?
Al1 Au1 Al1 112.87(13) 4 3 ?
Au2 Au1 Nd1 67.720(14) . . ?
Al1 Au1 Nd1 139.011(8) . . ?
Al1 Au1 Nd1 70.39(5) 2 . ?
Al1 Au1 Nd1 139.011(8) 4 . ?
Al1 Au1 Nd1 70.39(5) 3 . ?
Au2 Au1 Nd1 67.720(14) . 9_666 ?
Al1 Au1 Nd1 139.011(8) . 9_666 ?
Al1 Au1 Nd1 70.39(5) 2 9_666 ?
Al1 Au1 Nd1 70.39(5) 4 9_666 ?
Al1 Au1 Nd1 139.011(8) 3 9_666 ?
Nd1 Au1 Nd1 81.735(10) . 9_666 ?
Au2 Au1 Nd1 67.720(14) . 1_455 ?
Al1 Au1 Nd1 70.39(5) . 1_455 ?
Al1 Au1 Nd1 139.011(8) 2 1_455 ?
Al1 Au1 Nd1 70.39(5) 4 1_455 ?
Al1 Au1 Nd1 139.011(8) 3 1_455 ?
Nd1 Au1 Nd1 135.44(3) . 1_455 ?
Nd1 Au1 Nd1 81.735(10) 9_666 1_455 ?
Au2 Au1 Nd1 67.720(14) . 9_656 ?
Al1 Au1 Nd1 70.39(5) . 9_656 ?
Al1 Au1 Nd1 139.011(8) 2 9_656 ?
Al1 Au1 Nd1 139.011(8) 4 9_656 ?
Al1 Au1 Nd1 70.39(5) 3 9_656 ?
Nd1 Au1 Nd1 81.735(10) . 9_656 ?
Nd1 Au1 Nd1 135.44(3) 9_666 9_656 ?
Nd1 Au1 Nd1 81.735(10) 1_455 9_656 ?
Au1 Au2 Al1 124.42(12) . 10_666 ?
Au1 Au2 Al1 124.42(12) . 12_566 ?
Al1 Au2 Al1 71.36(12) 10_666 12_566 ?
Au1 Au2 Al1 124.42(12) . 11_656 ?
Al1 Au2 Al1 71.36(12) 10_666 11_656 ?
Al1 Au2 Al1 111.2(2) 12_566 11_656 ?
Au1 Au2 Al1 124.42(12) . 9_556 ?
Al1 Au2 Al1 111.2(2) 10_666 9_556 ?
Al1 Au2 Al1 71.36(12) 12_566 9_556 ?
Al1 Au2 Al1 71.36(12) 11_656 9_556 ?
Au1 Au2 Nd1 68.58(9) . 1_455 ?
Al1 Au2 Nd1 138.54(5) 10_666 1_455 ?
Al1 Au2 Nd1 70.33(5) 12_566 1_455 ?
Al1 Au2 Nd1 138.54(5) 11_656 1_455 ?
Al1 Au2 Nd1 70.33(5) 9_556 1_455 ?
Au1 Au2 Nd1 68.58(9) . 9_656 ?
Al1 Au2 Nd1 138.54(5) 10_666 9_656 ?
Al1 Au2 Nd1 138.54(5) 12_566 9_656 ?
Al1 Au2 Nd1 70.33(5) 11_656 9_656 ?
Al1 Au2 Nd1 70.33(5) 9_556 9_656 ?
Nd1 Au2 Nd1 82.33(6) 1_455 9_656 ?
Au1 Au2 Nd1 68.58(9) . 9_666 ?
Al1 Au2 Nd1 70.33(5) 10_666 9_666 ?
Al1 Au2 Nd1 70.33(5) 12_566 9_666 ?
Al1 Au2 Nd1 138.54(5) 11_656 9_666 ?
Al1 Au2 Nd1 138.54(5) 9_556 9_666 ?
Nd1 Au2 Nd1 82.33(6) 1_455 9_666 ?
Nd1 Au2 Nd1 137.16(18) 9_656 9_666 ?
Au1 Au2 Nd1 68.58(9) . . ?
Al1 Au2 Nd1 70.33(5) 10_666 . ?
Al1 Au2 Nd1 138.54(5) 12_566 . ?
Al1 Au2 Nd1 70.33(5) 11_656 . ?
Al1 Au2 Nd1 138.54(5) 9_556 . ?
Nd1 Au2 Nd1 137.16(18) 1_455 . ?
Nd1 Au2 Nd1 82.33(6) 9_656 . ?
Nd1 Au2 Nd1 82.33(6) 9_666 . ?
Al1 Au3 Al1 179.80(13) 4_655 11_655 ?
Al1 Au3 Al1 69.05(11) 4_655 12_665 ?
Al1 Au3 Al1 110.95(11) 11_655 12_665 ?
Al1 Au3 Al1 71.43(12) 4_655 2 ?
Al1 Au3 Al1 108.74(5) 11_655 2 ?
Al1 Au3 Al1 108.74(5) 12_665 2 ?
Al1 Au3 Al1 71.09(12) 4_655 1_655 ?
Al1 Au3 Al1 108.74(5) 11_655 1_655 ?
Al1 Au3 Al1 108.74(5) 12_665 1_655 ?
Al1 Au3 Al1 110.95(11) 2 1_655 ?
Al1 Au3 Al1 110.95(11) 4_655 3 ?
Al1 Au3 Al1 69.05(11) 11_655 3 ?
Al1 Au3 Al1 179.81(13) 12_665 3 ?
Al1 Au3 Al1 71.09(12) 2 3 ?
Al1 Au3 Al1 71.43(12) 1_655 3 ?
Al1 Au3 Al1 108.74(5) 4_655 10_665 ?
Al1 Au3 Al1 71.43(12) 11_655 10_665 ?
Al1 Au3 Al1 71.09(12) 12_665 10_665 ?
Al1 Au3 Al1 69.05(11) 2 10_665 ?
Al1 Au3 Al1 179.81(13) 1_655 10_665 ?
Al1 Au3 Al1 108.74(5) 3 10_665 ?
Al1 Au3 Al1 108.74(5) 4_655 9_655 ?
Al1 Au3 Al1 71.09(12) 11_655 9_655 ?
Al1 Au3 Al1 71.43(12) 12_665 9_655 ?
Al1 Au3 Al1 179.80(13) 2 9_655 ?
Al1 Au3 Al1 69.05(11) 1_655 9_655 ?
Al1 Au3 Al1 108.74(5) 3 9_655 ?
Al1 Au3 Al1 110.95(11) 10_665 9_655 ?
Si2 Nd1 Au2 0.00(18) 1_655 1_655 ?
Si2 Nd1 Si2 97.67(6) 1_655 9_656 ?
Au2 Nd1 Si2 97.67(6) 1_655 9_656 ?
Si2 Nd1 Au2 97.67(6) 1_655 9_656 ?
Au2 Nd1 Au2 97.67(6) 1_655 9_656 ?
Si2 Nd1 Au2 0.0 9_656 9_656 ?
Si2 Nd1 Au2 137.16(18) 1_655 . ?
Au2 Nd1 Au2 137.16(18) 1_655 . ?
Si2 Nd1 Au2 97.67(6) 9_656 . ?
Au2 Nd1 Au2 97.67(6) 9_656 . ?
Si2 Nd1 Si2 97.67(6) 1_655 9_666 ?
Au2 Nd1 Si2 97.67(6) 1_655 9_666 ?
Si2 Nd1 Si2 137.16(18) 9_656 9_666 ?
Au2 Nd1 Si2 137.16(18) 9_656 9_666 ?
Au2 Nd1 Si2 97.67(6) . 9_666 ?
Si2 Nd1 Au2 97.67(6) 1_655 9_666 ?
Au2 Nd1 Au2 97.67(6) 1_655 9_666 ?
Si2 Nd1 Au2 137.16(18) 9_656 9_666 ?
Au2 Nd1 Au2 137.16(18) 9_656 9_666 ?
Au2 Nd1 Au2 97.67(6) . 9_666 ?
Si2 Nd1 Au2 0.00(18) 9_666 9_666 ?
Si2 Nd1 Au1 82.04(3) 1_655 9_666 ?
Au2 Nd1 Au1 82.04(3) 1_655 9_666 ?
Si2 Nd1 Au1 179.14(9) 9_656 9_666 ?
Au2 Nd1 Au1 179.14(9) 9_656 9_666 ?
Au2 Nd1 Au1 82.04(3) . 9_666 ?
Si2 Nd1 Au1 43.70(9) 9_666 9_666 ?
Au2 Nd1 Au1 43.70(9) 9_666 9_666 ?
Si2 Nd1 Au1 179.14(9) 1_655 . ?
Au2 Nd1 Au1 179.14(9) 1_655 . ?
Si2 Nd1 Au1 82.04(3) 9_656 . ?
Au2 Nd1 Au1 82.04(3) 9_656 . ?
Au2 Nd1 Au1 43.70(9) . . ?
Si2 Nd1 Au1 82.04(3) 9_666 . ?
Au2 Nd1 Au1 82.04(3) 9_666 . ?
Au1 Nd1 Au1 98.265(10) 9_666 . ?
Si2 Nd1 Si1 82.04(3) 1_655 9_666 ?
Au2 Nd1 Si1 82.04(3) 1_655 9_666 ?
Si2 Nd1 Si1 179.14(9) 9_656 9_666 ?
Au2 Nd1 Si1 179.14(9) 9_656 9_666 ?
Au2 Nd1 Si1 82.04(3) . 9_666 ?
Si2 Nd1 Si1 43.70(9) 9_666 9_666 ?
Au2 Nd1 Si1 43.70(9) 9_666 9_666 ?
Au1 Nd1 Si1 0.00(3) 9_666 9_666 ?
Au1 Nd1 Si1 98.265(10) . 9_666 ?
Au1 Al1 Au3 108.35(7) . 9_655 ?
Au1 Al1 Au3 108.35(7) . 1_455 ?
Au3 Al1 Au3 110.95(11) 9_655 1_455 ?
Au1 Al1 Au2 112.02(15) . 9_556 ?
Au3 Al1 Au2 108.60(9) 9_655 9_556 ?
Au3 Al1 Au2 108.60(9) 1_455 9_556 ?
Au1 Al1 Si2 112.02(15) . 9_556 ?
Au3 Al1 Si2 108.60(9) 9_655 9_556 ?
Au3 Al1 Si2 108.60(9) 1_455 9_556 ?
Au2 Al1 Si2 0.0 9_556 9_556 ?
Au1 Al1 Al1 123.73(16) . 9 ?
Au3 Al1 Al1 55.47(5) 9_655 9 ?
Au3 Al1 Al1 55.47(5) 1_455 9 ?
Au2 Al1 Al1 124.25(18) 9_556 9 ?
Si2 Al1 Al1 124.25(18) 9_556 9 ?
Au1 Al1 Nd1 64.57(6) . 1_455 ?
Au3 Al1 Nd1 163.37(8) 9_655 1_455 ?
Au3 Al1 Nd1 85.68(3) 1_455 1_455 ?
Au2 Al1 Nd1 63.81(9) 9_556 1_455 ?
Si2 Al1 Nd1 63.81(9) 9_556 1_455 ?
Al1 Al1 Nd1 141.15(3) 9 1_455 ?
Au1 Al1 Nd1 64.57(6) . 9_656 ?
Au3 Al1 Nd1 85.68(3) 9_655 9_656 ?
Au3 Al1 Nd1 163.37(8) 1_455 9_656 ?
Au2 Al1 Nd1 63.81(9) 9_556 9_656 ?
Si2 Al1 Nd1 63.81(9) 9_556 9_656 ?
Al1 Al1 Nd1 141.15(3) 9 9_656 ?
Nd1 Al1 Nd1 77.70(6) 1_455 9_656 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Au1 Au2 2.417(6) . ?
Au1 Al1 2.552(3) . ?
Au1 Al1 2.552(3) 2 ?
Au1 Al1 2.552(3) 4 ?
Au1 Al1 2.552(3) 3 ?
Au1 Nd1 3.2567(4) . ?
Au1 Nd1 3.2567(4) 9_666 ?
Au1 Nd1 3.2567(4) 1_455 ?
Au1 Nd1 3.2567(4) 9_656 ?
Au2 Al1 2.589(4) 10_666 ?
Au2 Al1 2.589(4) 12_566 ?
Au2 Al1 2.589(4) 11_656 ?
Au2 Al1 2.589(4) 9_556 ?
Au2 Nd1 3.237(2) 1_455 ?
Au2 Nd1 3.237(2) 9_656 ?
Au2 Nd1 3.237(2) 9_666 ?
Au2 Nd1 3.237(2) . ?
Au3 Al1 2.5864(17) 4_655 ?
Au3 Al1 2.5864(17) 11_655 ?
Au3 Al1 2.5864(17) 12_665 ?
Au3 Al1 2.5864(17) 2 ?
Au3 Al1 2.5864(17) 1_655 ?
Au3 Al1 2.5864(17) 3 ?
Au3 Al1 2.5864(17) 10_665 ?
Au3 Al1 2.5864(17) 9_655 ?
Nd1 Si2 3.237(2) 1_655 ?
Nd1 Au2 3.237(2) 1_655 ?
Nd1 Si2 3.237(2) 9_656 ?
Nd1 Au2 3.237(2) 9_656 ?
Nd1 Si2 3.237(2) 9_666 ?
Nd1 Au2 3.237(2) 9_666 ?
Nd1 Au1 3.2567(4) 9_666 ?
Nd1 Si1 3.2567(4) 9_666 ?
Al1 Au3 2.5864(17) 9_655 ?
Al1 Au3 2.5864(17) 1_455 ?
Al1 Au2 2.589(4) 9_556 ?
Al1 Si2 2.589(4) 9_556 ?
Al1 Al1 2.932(6) 9 ?
Al1 Nd1 3.397(2) 1_455 ?
Al1 Nd1 3.397(2) 9_656 ?
