#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:56:50 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178925 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/54/4115442.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_4115442
loop_
_publ_author_name
'Allison M. Mills'
'Arthur Mar'
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Layered Rare-Earth Gallium Antimonides REGaSb2 (RE= La-Nd, Sm)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1151
_journal_page_last               1158
_journal_paper_doi               10.1021/ja003705+
_journal_volume                  123
_journal_year                    2001
_chemical_formula_moiety         'Ga Nd Sb2'
_chemical_formula_sum            'Ga Nd Sb2'
_chemical_formula_weight         457.46
_chemical_name_common            'neodymium gallium antimonide'
_chemical_name_systematic        'neodymium gallium antimonide'
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            8
_cell_length_a                   4.3486(3)
_cell_length_b                   4.3486(3)
_cell_length_c                   44.579(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21
_cell_measurement_theta_min      10
_cell_volume                     843.00(17)
_computing_cell_refinement       'CAD4/PC (Enraf-Nonius)'
_computing_data_collection       'CAD4/PC (Enraf-Nonius)'
_computing_data_reduction        XCAD4
_computing_molecular_graphics    'ATOMS 4.0'
_computing_publication_material  'Bruker SHELXTL 5.1'
_computing_structure_refinement  'Bruker SHELXTL 5.1'
_computing_structure_solution    'Bruker SHELXTL 5.1'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       θ--2θ
_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  0.1027
_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       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            6770
_diffrn_reflns_theta_full        34.93
_diffrn_reflns_theta_max         34.93
_diffrn_reflns_theta_min         1.83
_diffrn_standards_interval_time  7200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    30.880
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.1323
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 5.1'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             1544
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.221
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.419
_refine_ls_extinction_coef       0.0046(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0339
_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/[σ²(Fo²)+(0.0229P)²+30.9047P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                440
_reflns_number_total             560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0037052B_1.cif
_cod_data_source_block           i4am
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               4115442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-y+1/4, -x-1/4, z+1/4'
'y+1/4, x+1/4, z-1/4'
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
Nd Nd 0.0000 0.2500 0.069357(14) 0.00908(16) Uani 1 4 d S
Ga Ga 0.1649(7) 0.0000 0.0000 0.0345(7) Uani 0.50 2 d SP
Sb1 Sb 0.0000 0.2500 0.203764(18) 0.01077(18) Uani 1 4 d S
Sb2 Sb 0.0000 0.2500 0.3750 0.0100(2) Uani 1 8 d S
Sb3 Sb 0.0000 0.7500 0.1250 0.0096(2) Uani 1 8 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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'
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
Sb1 Nd Sb1 142.94(4) 27_455 27_565
Sb1 Nd Sb1 84.203(11) 27_455 27_465
Sb1 Nd Sb1 84.203(11) 27_565 27_465
Sb1 Nd Sb1 84.203(11) 27_455 27
Sb1 Nd Sb1 84.203(11) 27_565 27
Sb1 Nd Sb1 142.94(4) 27_465 27
Sb1 Nd Sb2 132.916(16) 27_455 25
Sb1 Nd Sb2 78.291(15) 27_565 25
Sb1 Nd Sb2 132.916(16) 27_465 25
Sb1 Nd Sb2 78.291(15) 27 25
Sb1 Nd Sb3 132.916(16) 27_455 .
Sb1 Nd Sb3 78.291(15) 27_565 .
Sb1 Nd Sb3 78.291(15) 27_465 .
Sb1 Nd Sb3 132.916(16) 27 .
Sb2 Nd Sb3 55.563(11) 25 .
Sb1 Nd Sb3 78.291(15) 27_455 1_545
Sb1 Nd Sb3 132.916(16) 27_565 1_545
Sb1 Nd Sb3 132.916(16) 27_465 1_545
Sb1 Nd Sb3 78.291(15) 27 1_545
Sb2 Nd Sb3 55.563(11) 25 1_545
Sb3 Nd Sb3 82.472(18) . 1_545
Sb1 Nd Sb2 78.291(15) 27_455 25_455
Sb1 Nd Sb2 132.916(16) 27_565 25_455
Sb1 Nd Sb2 78.291(15) 27_465 25_455
Sb1 Nd Sb2 132.916(16) 27 25_455
Sb2 Nd Sb2 82.472(18) 25 25_455
Sb3 Nd Sb2 55.563(11) . 25_455
Sb3 Nd Sb2 55.563(11) 1_545 25_455
Sb1 Nd Ga 49.20(4) 27_455 17
Sb1 Nd Ga 93.88(4) 27_565 17
Sb1 Nd Ga 77.35(4) 27_465 17
Sb1 Nd Ga 68.48(4) 27 17
Sb2 Nd Ga 146.50(5) 25 17
Sb3 Nd Ga 155.04(3) . 17
Sb3 Nd Ga 118.648(11) 1_545 17
Sb2 Nd Ga 123.52(5) 25_455 17
Sb1 Nd Ga 68.48(4) 27_455 .
Sb1 Nd Ga 77.35(4) 27_565 .
Sb1 Nd Ga 93.88(4) 27_465 .
Sb1 Nd Ga 49.20(4) 27 .
Sb2 Nd Ga 123.52(5) 25 .
Sb3 Nd Ga 155.04(3) . .
Sb3 Nd Ga 118.648(11) 1_545 .
Sb2 Nd Ga 146.50(5) 25_455 .
Ga Nd Ga 24.68(10) 17 .
Sb1 Nd Ga 77.35(4) 27_455 10_454
Sb1 Nd Ga 68.48(4) 27_565 10_454
Sb1 Nd Ga 49.20(4) 27_465 10_454
Sb1 Nd Ga 93.88(4) 27 10_454
Sb2 Nd Ga 146.50(5) 25 10_454
Sb3 Nd Ga 118.648(11) . 10_454
Sb3 Nd Ga 155.04(3) 1_545 10_454
Sb2 Nd Ga 123.52(5) 25_455 10_454
Ga Nd Ga 37.816(12) 17 10_454
Ga Nd Ga 45.68(5) . 10_454
Sb1 Nd Ga 93.88(4) 27_455 26
Sb1 Nd Ga 49.20(4) 27_565 26
Sb1 Nd Ga 68.48(4) 27_465 26
Sb1 Nd Ga 77.35(4) 27 26
Sb2 Nd Ga 123.52(5) 25 26
Sb3 Nd Ga 118.648(11) . 26
Sb3 Nd Ga 155.04(3) 1_545 26
Sb2 Nd Ga 146.50(4) 25_455 26
Ga Nd Ga 45.68(5) 17 26
Ga Nd Ga 37.816(12) . 26
Ga Nd Ga 24.68(10) 10_454 26
Ga Ga Ga 90.0 17 26
Ga Ga Ga 90.0 17 26_545
Ga Ga Ga 180.00(16) 26 26_545
Ga Ga Ga 56.59(11) 17 10_444
Ga Ga Ga 146.59(11) 26 10_444
Ga Ga Ga 33.41(11) 26_545 10_444
Ga Ga Ga 56.59(11) 17 10_454
Ga Ga Ga 33.41(11) 26 10_454
Ga Ga Ga 146.59(11) 26_545 10_454
Ga Ga Ga 113.2(2) 10_444 10_454
Ga Ga Sb1 122.02(5) 17 27
Ga Ga Sb1 113.300(15) 26 27
Ga Ga Sb1 66.700(16) 26_545 27
Ga Ga Sb1 87.81(4) 10_444 27
Ga Ga Sb1 128.471(18) 10_454 27
Ga Ga Sb1 122.02(5) 17 11_544
Ga Ga Sb1 66.700(16) 26 11_544
Ga Ga Sb1 113.300(16) 26_545 11_544
Ga Ga Sb1 128.471(18) 10_444 11_544
Ga Ga Sb1 87.81(4) 10_454 11_544
Sb1 Ga Sb1 115.96(11) 27 11_544
Ga Ga Ga 180.0 17 17_655
Ga Ga Ga 90.0 26 17_655
Ga Ga Ga 90.0 26_545 17_655
Ga Ga Ga 123.41(11) 10_444 17_655
Ga Ga Ga 123.41(11) 10_454 17_655
Sb1 Ga Ga 57.98(5) 27 17_655
Sb1 Ga Ga 57.98(5) 11_544 17_655
Ga Ga Nd 77.66(5) 17 17
Ga Ga Nd 108.908(6) 26 17
Ga Ga Nd 71.092(6) 26_545 17
Ga Ga Nd 67.16(3) 10_444 17
Ga Ga Nd 98.79(7) 10_454 17
Sb1 Ga Nd 132.55(4) 27 17
Sb1 Ga Nd 63.280(15) 11_544 17
Ga Ga Nd 102.34(5) 17_655 17
Ga Ga Nd 77.66(5) 17 .
Ga Ga Nd 71.092(6) 26 .
Ga Ga Nd 108.908(6) 26_545 .
Ga Ga Nd 98.79(7) 10_444 .
Ga Ga Nd 67.16(3) 10_454 .
Sb1 Ga Nd 63.280(15) 27 .
Sb1 Ga Nd 132.55(4) 11_544 .
Ga Ga Nd 102.34(5) 17_655 .
Nd Ga Nd 155.32(10) 17 .
Ga Sb1 Ga 46.60(3) 27_565 12_454
Ga Sb1 Ga 64.04(11) 27_565 3_545
Ga Sb1 Ga 82.83(8) 12_454 3_545
Ga Sb1 Ga 82.83(8) 27_565 20_556
Ga Sb1 Ga 64.04(11) 12_454 20_556
Ga Sb1 Ga 46.60(3) 3_545 20_556
Ga Sb1 Nd 149.21(4) 27_565 27_455
Ga Sb1 Nd 109.19(4) 12_454 27_455
Ga Sb1 Nd 98.51(5) 3_545 27_455
Ga Sb1 Nd 67.52(4) 20_556 27_455
Ga Sb1 Nd 67.52(4) 27_565 27_565
Ga Sb1 Nd 98.51(5) 12_454 27_565
Ga Sb1 Nd 109.19(4) 3_545 27_565
Ga Sb1 Nd 149.21(4) 20_556 27_565
Nd Sb1 Nd 142.94(4) 27_455 27_565
Ga Sb1 Nd 98.51(5) 27_565 27_465
Ga Sb1 Nd 67.52(3) 12_454 27_465
Ga Sb1 Nd 149.21(4) 3_545 27_465
Ga Sb1 Nd 109.19(3) 20_556 27_465
Nd Sb1 Nd 84.203(11) 27_455 27_465
Nd Sb1 Nd 84.203(11) 27_565 27_465
Ga Sb1 Nd 109.19(3) 27_565 27
Ga Sb1 Nd 149.21(4) 12_454 27
Ga Sb1 Nd 67.52(3) 3_545 27
Ga Sb1 Nd 98.51(5) 20_556 27
Nd Sb1 Nd 84.203(11) 27_455 27
Nd Sb1 Nd 84.203(11) 27_565 27
Nd Sb1 Nd 142.94(4) 27_465 27
Sb3 Sb2 Sb3 180.0 25_565 25_455
Sb3 Sb2 Sb3 90.0 25_565 25_465
Sb3 Sb2 Sb3 90.0 25_455 25_465
Sb3 Sb2 Sb3 90.0 25_565 25
Sb3 Sb2 Sb3 90.0 25_455 25
Sb3 Sb2 Sb3 180.0 25_465 25
Sb3 Sb2 Nd 117.781(5) 25_565 3_545
Sb3 Sb2 Nd 62.219(5) 25_455 3_545
Sb3 Sb2 Nd 117.781(5) 25_465 3_545
Sb3 Sb2 Nd 62.219(5) 25 3_545
Sb3 Sb2 Nd 62.219(5) 25_565 25
Sb3 Sb2 Nd 117.781(5) 25_455 25
Sb3 Sb2 Nd 117.781(5) 25_465 25
Sb3 Sb2 Nd 62.219(5) 25 25
Nd Sb2 Nd 124.437(11) 3_545 25
Sb3 Sb2 Nd 117.781(5) 25_565 25_455
Sb3 Sb2 Nd 62.219(5) 25_455 25_455
Sb3 Sb2 Nd 62.219(5) 25_465 25_455
Sb3 Sb2 Nd 117.781(5) 25 25_455
Nd Sb2 Nd 124.437(11) 3_545 25_455
Nd Sb2 Nd 82.472(18) 25 25_455
Sb3 Sb2 Nd 62.219(5) 25_565 3
Sb3 Sb2 Nd 117.781(5) 25_455 3
Sb3 Sb2 Nd 62.219(5) 25_465 3
Sb3 Sb2 Nd 117.781(5) 25 3
Nd Sb2 Nd 82.472(18) 3_545 3
Nd Sb2 Nd 124.437(11) 25 3
Nd Sb2 Nd 124.437(11) 25_455 3
Sb2 Sb3 Sb2 180.0 25_565 25_455
Sb2 Sb3 Sb2 90.0 25_565 25_465
Sb2 Sb3 Sb2 90.0 25_455 25_465
Sb2 Sb3 Sb2 90.0 25_565 25
Sb2 Sb3 Sb2 90.0 25_455 25
Sb2 Sb3 Sb2 180.0 25_465 25
Sb2 Sb3 Nd 62.219(5) 25_565 27_565
Sb2 Sb3 Nd 117.781(5) 25_455 27_565
Sb2 Sb3 Nd 117.781(5) 25_465 27_565
Sb2 Sb3 Nd 62.219(5) 25 27_565
Sb2 Sb3 Nd 117.781(5) 25_565 .
Sb2 Sb3 Nd 62.219(5) 25_455 .
Sb2 Sb3 Nd 117.781(5) 25_465 .
Sb2 Sb3 Nd 62.219(5) 25 .
Nd Sb3 Nd 124.437(11) 27_565 .
Sb2 Sb3 Nd 62.219(5) 25_565 1_565
Sb2 Sb3 Nd 117.781(5) 25_455 1_565
Sb2 Sb3 Nd 62.219(5) 25_465 1_565
Sb2 Sb3 Nd 117.781(5) 25 1_565
Nd Sb3 Nd 124.437(11) 27_565 1_565
Nd Sb3 Nd 82.472(18) . 1_565
Sb2 Sb3 Nd 117.781(5) 25_565 27_465
Sb2 Sb3 Nd 62.219(5) 25_455 27_465
Sb2 Sb3 Nd 62.219(5) 25_465 27_465
Sb2 Sb3 Nd 117.781(5) 25 27_465
Nd Sb3 Nd 82.472(18) 27_565 27_465
Nd Sb3 Nd 124.437(11) . 27_465
Nd Sb3 Nd 124.437(11) 1_565 27_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd Sb1 3.2431(4) 27_455
Nd Sb1 3.2431(4) 27_565
Nd Sb1 3.2431(4) 27_465
Nd Sb1 3.2431(4) 27
Nd Sb2 3.2986(6) 25
Nd Sb3 3.2986(6) .
Nd Sb3 3.2986(6) 1_545
Nd Sb2 3.2986(6) 25_455
Nd Ga 3.3549(10) 17
Nd Ga 3.3549(10) .
Nd Ga 3.3549(10) 10_454
Nd Ga 3.3549(10) 26
Ga Ga 1.434(6) 17
Ga Ga 2.17430(15) 26
Ga Ga 2.17430(15) 26_545
Ga Ga 2.605(3) 10_444
Ga Ga 2.605(3) 10_454
Ga Sb1 2.7485(17) 27
Ga Sb1 2.7485(17) 11_544
Ga Ga 2.915(6) 17_655
Ga Nd 3.3549(10) 17
Sb1 Ga 2.7485(18) 27_565
Sb1 Ga 2.7485(17) 12_454
Sb1 Ga 2.7485(17) 3_545
Sb1 Ga 2.7485(18) 20_556
Sb1 Nd 3.2431(4) 27_455
Sb1 Nd 3.2431(4) 27_565
Sb1 Nd 3.2431(4) 27_465
Sb1 Nd 3.2431(4) 27
Sb2 Sb3 3.0749(2) 25_565
Sb2 Sb3 3.0749(2) 25_455
Sb2 Sb3 3.0749(2) 25_465
Sb2 Sb3 3.0749(2) 25
Sb2 Nd 3.2986(6) 3_545
Sb2 Nd 3.2986(6) 25
Sb2 Nd 3.2986(6) 25_455
Sb2 Nd 3.2986(6) 3
Sb3 Sb2 3.0749(2) 25_565
Sb3 Sb2 3.0749(2) 25_455
Sb3 Sb2 3.0749(2) 25_465
Sb3 Sb2 3.0749(2) 25
Sb3 Nd 3.2986(6) 27_565
Sb3 Nd 3.2986(6) 1_565
Sb3 Nd 3.2986(6) 27_465
