#------------------------------------------------------------------------------
#$Date: 2017-07-08 12:21:34 +0200 (Sat 08 de Jul de 2017) $
#$Revision: 198573 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/35/7043536.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_7043536
loop_
_publ_author_name
'Zhang, Jiliang'
'Liu, Yanyan'
'Shek, Chan Hung'
'Wang, Yingmin'
'Bobev, Svilen'
_publ_section_title
;
 On the structures of the rare-earth metal germanides from the series
 REAl1−xGe3 (RE = Nd, Sm, Gd, Tb, Dy, Ho; 0.6 < x < 0.9). A
 tale of vacancies at the Al sites and the concomitant structural
 modulations
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01977G
_journal_year                    2017
_chemical_formula_sum            'Al0.38 Ge3 Nd'
_chemical_formula_weight         372.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-05-15 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.074(2)
_cell_length_b                   21.019(11)
_cell_length_c                   4.261(2)
_cell_measurement_reflns_used    1362
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.58
_cell_measurement_theta_min      3.88
_cell_volume                     364.9(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0123
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2196
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    38.283
_exptl_absorpt_correction_T_max  0.4602
_exptl_absorpt_correction_T_min  0.2036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey-silver
_exptl_crystal_density_diffrn    6.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             644
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.240
_refine_diff_density_min         -3.929
_refine_diff_density_rms         0.497
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         251
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0363
_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)+(0.0000P)²+69.3952P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0773
_reflns_number_gt                245
_reflns_number_total             251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01977g2.cif
_cod_data_source_block           Nd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      Cmmm
_cod_database_code               7043536
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, 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
Nd1 Nd 0.0000 0.33270(6) 0.5000 0.0051(5) Uani 1 4 d SU
Ge1 Ge 0.0000 0.21256(12) 0.0000 0.0087(7) Uani 1 4 d SU
Ge2 Ge 0.5000 0.44276(14) 0.5000 0.0443(13) Uani 1 4 d SU
Ge3 Ge 0.0000 0.44193(15) 0.0000 0.0524(16) Uani 1 4 d SU
Al1 Al 0.5000 0.4031(11) 0.0000 0.040(5) Uani 0.39(4) 4 d SPU
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'
Ge Ge 0.1547 1.8001 '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
Ge2 Nd1 Ge2 82.74(9) . 1_455
Ge2 Nd1 Ge1 131.69(5) . 13_455
Ge2 Nd1 Ge1 78.22(6) 1_455 13_455
Ge2 Nd1 Ge1 78.22(6) . 13_556
Ge2 Nd1 Ge1 131.69(5) 1_455 13_556
Ge1 Nd1 Ge1 144.23(10) 13_455 13_556
Ge2 Nd1 Ge1 131.69(5) . 13_456
Ge2 Nd1 Ge1 78.22(6) 1_455 13_456
Ge1 Nd1 Ge1 86.92(5) 13_455 13_456
Ge1 Nd1 Ge1 82.25(5) 13_556 13_456
Ge2 Nd1 Ge1 78.22(6) . 13
Ge2 Nd1 Ge1 131.69(5) 1_455 13
Ge1 Nd1 Ge1 82.25(5) 13_455 13
Ge1 Nd1 Ge1 86.92(5) 13_556 13
Ge1 Nd1 Ge1 144.23(10) 13_456 13
Ge2 Nd1 Ge3 56.63(4) . 1_556
Ge2 Nd1 Ge3 56.63(4) 1_455 1_556
Ge1 Nd1 Ge3 133.87(5) 13_455 1_556
Ge1 Nd1 Ge3 75.95(6) 13_556 1_556
Ge1 Nd1 Ge3 75.95(6) 13_456 1_556
Ge1 Nd1 Ge3 133.87(5) 13 1_556
Ge2 Nd1 Ge3 56.63(4) . .
Ge2 Nd1 Ge3 56.63(4) 1_455 .
Ge1 Nd1 Ge3 75.95(6) 13_455 .
Ge1 Nd1 Ge3 133.87(5) 13_556 .
Ge1 Nd1 Ge3 133.87(5) 13_456 .
Ge1 Nd1 Ge3 75.95(6) 13 .
Ge3 Nd1 Ge3 85.72(9) 1_556 .
Ge2 Nd1 Ge1 125.00(4) . .
Ge2 Nd1 Ge1 125.00(4) 1_455 .
Ge1 Nd1 Ge1 47.29(5) 13_455 .
Ge1 Nd1 Ge1 102.06(4) 13_556 .
Ge1 Nd1 Ge1 102.06(4) 13_456 .
Ge1 Nd1 Ge1 47.29(5) 13 .
Ge3 Nd1 Ge1 177.30(6) 1_556 .
Ge3 Nd1 Ge1 96.98(6) . .
Ge2 Nd1 Ge1 125.00(4) . 1_556
Ge2 Nd1 Ge1 125.00(4) 1_455 1_556
Ge1 Nd1 Ge1 102.06(4) 13_455 1_556
Ge1 Nd1 Ge1 47.29(5) 13_556 1_556
Ge1 Nd1 Ge1 47.29(5) 13_456 1_556
Ge1 Nd1 Ge1 102.06(4) 13 1_556
Ge3 Nd1 Ge1 96.98(6) 1_556 1_556
Ge3 Nd1 Ge1 177.30(6) . 1_556
Ge1 Nd1 Ge1 80.32(8) . 1_556
Ge2 Nd1 Al1 41.9(3) . 1_556
Ge2 Nd1 Al1 94.1(3) 1_455 1_556
Ge1 Nd1 Al1 171.2(4) 13_455 1_556
Ge1 Nd1 Al1 44.5(4) 13_556 1_556
Ge1 Nd1 Al1 95.71(12) 13_456 1_556
Ge1 Nd1 Al1 100.13(10) 13 1_556
Ge3 Nd1 Al1 39.8(3) 1_556 1_556
Ge3 Nd1 Al1 96.4(3) . 1_556
Ge1 Nd1 Al1 139.4(3) . 1_556
Ge1 Nd1 Al1 85.8(3) 1_556 1_556
Ge2 Nd1 Al1 94.1(3) . 1_455
Ge2 Nd1 Al1 41.9(3) 1_455 1_455
Ge1 Nd1 Al1 44.5(4) 13_455 1_455
Ge1 Nd1 Al1 171.2(4) 13_556 1_455
Ge1 Nd1 Al1 100.13(10) 13_456 1_455
Ge1 Nd1 Al1 95.71(12) 13 1_455
Ge3 Nd1 Al1 96.4(3) 1_556 1_455
Ge3 Nd1 Al1 39.8(3) . 1_455
Ge1 Nd1 Al1 85.8(3) . 1_455
Ge1 Nd1 Al1 139.4(3) 1_556 1_455
Al1 Nd1 Al1 126.7(7) 1_556 1_455
Al1 Ge1 Ge1 127.69(9) 13 13
Al1 Ge1 Ge1 127.69(9) 13 13_455
Ge1 Ge1 Ge1 104.62(19) 13 13_455
Al1 Ge1 Nd1 72.12(5) 13 13_455
Ge1 Ge1 Nd1 135.09(5) 13 13_455
Ge1 Ge1 Nd1 70.57(4) 13_455 13_455
Al1 Ge1 Nd1 72.12(5) 13 13_556
Ge1 Ge1 Nd1 70.57(4) 13 13_556
Ge1 Ge1 Nd1 135.09(5) 13_455 13_556
Nd1 Ge1 Nd1 144.23(10) 13_455 13_556
Al1 Ge1 Nd1 72.12(5) 13 13
Ge1 Ge1 Nd1 70.57(4) 13 13
Ge1 Ge1 Nd1 135.09(5) 13_455 13
Nd1 Ge1 Nd1 82.25(5) 13_455 13
Nd1 Ge1 Nd1 86.92(5) 13_556 13
Al1 Ge1 Nd1 72.12(5) 13 13_456
Ge1 Ge1 Nd1 135.09(5) 13 13_456
Ge1 Ge1 Nd1 70.57(4) 13_455 13_456
Nd1 Ge1 Nd1 86.92(5) 13_455 13_456
Nd1 Ge1 Nd1 82.25(5) 13_556 13_456
Nd1 Ge1 Nd1 144.23(10) 13 13_456
Al1 Ge1 Nd1 139.84(4) 13 .
Ge1 Ge1 Nd1 62.14(8) 13 .
Ge1 Ge1 Nd1 62.14(8) 13_455 .
Nd1 Ge1 Nd1 132.71(5) 13_455 .
Nd1 Ge1 Nd1 77.94(4) 13_556 .
Nd1 Ge1 Nd1 132.71(5) 13 .
Nd1 Ge1 Nd1 77.94(4) 13_456 .
Al1 Ge1 Nd1 139.84(4) 13 1_554
Ge1 Ge1 Nd1 62.14(8) 13 1_554
Ge1 Ge1 Nd1 62.14(8) 13_455 1_554
Nd1 Ge1 Nd1 77.94(4) 13_455 1_554
Nd1 Ge1 Nd1 132.71(5) 13_556 1_554
Nd1 Ge1 Nd1 77.94(4) 13 1_554
Nd1 Ge1 Nd1 132.71(5) 13_456 1_554
Nd1 Ge1 Nd1 80.32(8) . 1_554
Al1 Ge2 Al1 137.2(11) . 1_556
Al1 Ge2 Ge2 111.4(6) . 9_666
Al1 Ge2 Ge2 111.4(6) 1_556 9_666
Al1 Ge2 Nd1 74.1(4) . .
Al1 Ge2 Nd1 74.1(4) 1_556 .
Ge2 Ge2 Nd1 138.63(4) 9_666 .
Al1 Ge2 Nd1 74.1(4) . 1_655
Al1 Ge2 Nd1 74.1(4) 1_556 1_655
Ge2 Ge2 Nd1 138.63(4) 9_666 1_655
Nd1 Ge2 Nd1 82.74(9) . 1_655
Al1 Ge3 Al1 136.3(12) 1_455 .
Al1 Ge3 Ge3 111.9(6) 1_455 9_565
Al1 Ge3 Ge3 111.9(6) . 9_565
Al1 Ge3 Nd1 74.2(4) 1_455 1_554
Al1 Ge3 Nd1 74.2(4) . 1_554
Ge3 Ge3 Nd1 137.14(5) 9_565 1_554
Al1 Ge3 Nd1 74.2(4) 1_455 .
Al1 Ge3 Nd1 74.2(4) . .
Ge3 Ge3 Nd1 137.14(5) 9_565 .
Nd1 Ge3 Nd1 85.72(9) 1_554 .
Ge3 Al1 Ge3 136.3(12) 1_655 .
Ge3 Al1 Ge2 82.2(4) 1_655 .
Ge3 Al1 Ge2 82.2(4) . .
Ge3 Al1 Ge2 82.2(4) 1_655 1_554
Ge3 Al1 Ge2 82.2(4) . 1_554
Ge2 Al1 Ge2 137.2(11) . 1_554
Ge3 Al1 Ge1 111.9(6) 1_655 13
Ge3 Al1 Ge1 111.9(6) . 13
Ge2 Al1 Ge1 111.4(6) . 13
Ge2 Al1 Ge1 111.4(6) 1_554 13
Ge3 Al1 Nd1 137.75(14) 1_655 1_554
Ge3 Al1 Nd1 66.02(17) . 1_554
Ge2 Al1 Nd1 139.91(15) . 1_554
Ge2 Al1 Nd1 64.02(16) 1_554 1_554
Ge1 Al1 Nd1 63.4(4) 13 1_554
Ge3 Al1 Nd1 137.75(14) 1_655 .
Ge3 Al1 Nd1 66.02(17) . .
Ge2 Al1 Nd1 64.02(16) . .
Ge2 Al1 Nd1 139.91(15) 1_554 .
Ge1 Al1 Nd1 63.4(4) 13 .
Nd1 Al1 Nd1 80.5(3) 1_554 .
Ge3 Al1 Nd1 66.02(17) 1_655 1_655
Ge3 Al1 Nd1 137.75(14) . 1_655
Ge2 Al1 Nd1 64.02(16) . 1_655
Ge2 Al1 Nd1 139.91(15) 1_554 1_655
Ge1 Al1 Nd1 63.4(4) 13 1_655
Nd1 Al1 Nd1 126.7(7) 1_554 1_655
Nd1 Al1 Nd1 76.3(3) . 1_655
Ge3 Al1 Nd1 66.02(17) 1_655 1_654
Ge3 Al1 Nd1 137.75(14) . 1_654
Ge2 Al1 Nd1 139.91(15) . 1_654
Ge2 Al1 Nd1 64.02(16) 1_554 1_654
Ge1 Al1 Nd1 63.4(4) 13 1_654
Nd1 Al1 Nd1 76.3(3) 1_554 1_654
Nd1 Al1 Nd1 126.7(7) . 1_654
Nd1 Al1 Nd1 80.5(3) 1_655 1_654
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 Ge2 3.082(3) .
Nd1 Ge2 3.082(3) 1_455
Nd1 Ge1 3.0976(13) 13_455
Nd1 Ge1 3.0976(13) 13_556
Nd1 Ge1 3.0976(13) 13_456
Nd1 Ge1 3.0976(13) 13
Nd1 Ge3 3.132(3) 1_556
Nd1 Ge3 3.132(3) .
Nd1 Ge1 3.304(2) .
Nd1 Ge1 3.304(2) 1_556
Nd1 Al1 3.298(11) 1_556
Nd1 Al1 3.298(11) 1_455
Ge1 Al1 2.43(2) 13
Ge1 Ge1 2.574(3) 13
Ge1 Ge1 2.574(3) 13_455
Ge1 Nd1 3.0976(13) 13_455
Ge1 Nd1 3.0976(13) 13_556
Ge1 Nd1 3.0976(13) 13
Ge1 Nd1 3.0976(13) 13_456
Ge1 Nd1 3.304(2) 1_554
Ge2 Al1 2.288(9) .
Ge2 Al1 2.288(9) 1_556
Ge2 Ge2 2.406(6) 9_666
Ge2 Nd1 3.082(3) 1_655
Ge3 Al1 2.195(9) 1_455
Ge3 Al1 2.195(9) .
Ge3 Ge3 2.441(6) 9_565
Ge3 Nd1 3.132(3) 1_554
Al1 Ge3 2.195(9) 1_655
Al1 Ge2 2.288(9) 1_554
Al1 Ge1 2.43(2) 13
Al1 Nd1 3.298(11) 1_554
Al1 Nd1 3.298(11) 1_655
Al1 Nd1 3.298(11) 1_654
