#------------------------------------------------------------------------------
#$Date: 2017-07-08 12:21:34 +0200 (Sat 08 de Jul de 2017) $
#$Revision: 198573 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/35/7043537.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_7043537
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            'Al0.22 Ge3 Tb'
_chemical_formula_weight         382.49
_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                   3.9727(18)
_cell_length_b                   20.653(9)
_cell_length_c                   4.1233(19)
_cell_measurement_reflns_used    555
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.17
_cell_measurement_theta_min      4.94
_cell_volume                     338.3(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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1533
_diffrn_reflns_theta_full        26.30
_diffrn_reflns_theta_max         26.30
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    46.808
_exptl_absorpt_correction_T_max  0.6518
_exptl_absorpt_correction_T_min  0.3072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey-silver
_exptl_crystal_density_diffrn    7.510
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             655
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.266
_refine_diff_density_min         -1.938
_refine_diff_density_rms         0.338
_refine_ls_extinction_coef       0.0028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         232
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.271
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0066P)²+17.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0457
_refine_ls_wR_factor_ref         0.0463
_reflns_number_gt                221
_reflns_number_total             232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01977g2.cif
_cod_data_source_block           Tb
_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               7043537
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
Tb1 Tb 0.0000 0.33197(4) 0.5000 0.0048(3) Uani 1 4 d SU
Ge1 Ge 0.0000 0.21084(8) 0.0000 0.0073(4) Uani 1 4 d SU
Ge3 Ge 0.0000 0.44015(10) 0.0000 0.0349(7) Uani 1 4 d SU
Ge2 Ge 0.5000 0.44106(9) 0.5000 0.0303(7) Uani 1 4 d SU
Al1 Al 0.5000 0.4035(13) 0.0000 0.038(4) Uani 0.21(2) 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'
Tb Tb -0.1723 4.1537 '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
Ge1 Tb1 Ge1 145.67(7) 13_455 13_556
Ge1 Tb1 Ge1 86.95(4) 13_455 13_456
Ge1 Tb1 Ge1 83.05(4) 13_556 13_456
Ge1 Tb1 Ge1 83.05(4) 13_455 13
Ge1 Tb1 Ge1 86.95(4) 13_556 13
Ge1 Tb1 Ge1 145.67(7) 13_456 13
Ge1 Tb1 Ge2 131.28(3) 13_455 .
Ge1 Tb1 Ge2 77.46(4) 13_556 .
Ge1 Tb1 Ge2 131.28(3) 13_456 .
Ge1 Tb1 Ge2 77.46(4) 13 .
Ge1 Tb1 Ge2 77.46(4) 13_455 1_455
Ge1 Tb1 Ge2 131.28(3) 13_556 1_455
Ge1 Tb1 Ge2 77.46(4) 13_456 1_455
Ge1 Tb1 Ge2 131.28(3) 13 1_455
Ge2 Tb1 Ge2 82.80(6) . 1_455
Ge1 Tb1 Ge3 133.12(3) 13_455 1_556
Ge1 Tb1 Ge3 75.54(4) 13_556 1_556
Ge1 Tb1 Ge3 75.54(4) 13_456 1_556
Ge1 Tb1 Ge3 133.12(3) 13 1_556
Ge2 Tb1 Ge3 56.55(3) . 1_556
Ge2 Tb1 Ge3 56.55(3) 1_455 1_556
Ge1 Tb1 Ge3 75.54(4) 13_455 .
Ge1 Tb1 Ge3 133.12(3) 13_556 .
Ge1 Tb1 Ge3 133.12(3) 13_456 .
Ge1 Tb1 Ge3 75.54(4) 13 .
Ge2 Tb1 Ge3 56.55(3) . .
Ge2 Tb1 Ge3 56.55(3) 1_455 .
Ge3 Tb1 Ge3 85.40(6) 1_556 .
Ge1 Tb1 Al1 169.9(4) 13_455 1_556
Ge1 Tb1 Al1 44.5(4) 13_556 1_556
Ge1 Tb1 Al1 95.95(12) 13_456 1_556
Ge1 Tb1 Al1 99.61(11) 13 1_556
Ge2 Tb1 Al1 41.3(3) . 1_556
Ge2 Tb1 Al1 93.7(4) 1_455 1_556
Ge3 Tb1 Al1 39.6(3) 1_556 1_556
Ge3 Tb1 Al1 95.6(4) . 1_556
Ge1 Tb1 Al1 44.5(4) 13_455 1_455
Ge1 Tb1 Al1 169.9(4) 13_556 1_455
Ge1 Tb1 Al1 99.61(11) 13_456 1_455
Ge1 Tb1 Al1 95.95(12) 13 1_455
Ge2 Tb1 Al1 93.7(4) . 1_455
Ge2 Tb1 Al1 41.3(3) 1_455 1_455
Ge3 Tb1 Al1 95.6(4) 1_556 1_455
Ge3 Tb1 Al1 39.6(3) . 1_455
Al1 Tb1 Al1 125.4(8) 1_556 1_455
Ge1 Tb1 Al1 99.61(11) 13_455 1_456
Ge1 Tb1 Al1 95.95(12) 13_556 1_456
Ge1 Tb1 Al1 44.5(4) 13_456 1_456
Ge1 Tb1 Al1 169.9(4) 13 1_456
Ge2 Tb1 Al1 93.7(4) . 1_456
Ge2 Tb1 Al1 41.3(3) 1_455 1_456
Ge3 Tb1 Al1 39.6(3) 1_556 1_456
Ge3 Tb1 Al1 95.6(4) . 1_456
Al1 Tb1 Al1 76.1(3) 1_556 1_456
Al1 Tb1 Al1 79.6(4) 1_455 1_456
Ge1 Tb1 Al1 95.95(12) 13_455 .
Ge1 Tb1 Al1 99.61(11) 13_556 .
Ge1 Tb1 Al1 169.9(4) 13_456 .
Ge1 Tb1 Al1 44.5(4) 13 .
Ge2 Tb1 Al1 41.3(3) . .
Ge2 Tb1 Al1 93.7(4) 1_455 .
Ge3 Tb1 Al1 95.6(4) 1_556 .
Ge3 Tb1 Al1 39.6(3) . .
Al1 Tb1 Al1 79.6(4) 1_556 .
Al1 Tb1 Al1 76.1(3) 1_455 .
Al1 Tb1 Al1 125.4(8) 1_456 .
Al1 Ge1 Ge1 129.16(6) 13 13
Al1 Ge1 Ge1 129.16(6) 13 13_455
Ge1 Ge1 Ge1 101.68(12) 13 13_455
Al1 Ge1 Tb1 72.84(4) 13 13_455
Ge1 Ge1 Tb1 134.46(4) 13 13_455
Ge1 Ge1 Tb1 70.87(3) 13_455 13_455
Al1 Ge1 Tb1 72.84(4) 13 13_556
Ge1 Ge1 Tb1 70.87(3) 13 13_556
Ge1 Ge1 Tb1 134.46(4) 13_455 13_556
Tb1 Ge1 Tb1 145.67(7) 13_455 13_556
Al1 Ge1 Tb1 72.84(4) 13 13
Ge1 Ge1 Tb1 70.87(3) 13 13
Ge1 Ge1 Tb1 134.46(4) 13_455 13
Tb1 Ge1 Tb1 83.05(4) 13_455 13
Tb1 Ge1 Tb1 86.95(4) 13_556 13
Al1 Ge1 Tb1 72.84(4) 13 13_456
Ge1 Ge1 Tb1 134.46(4) 13 13_456
Ge1 Ge1 Tb1 70.87(3) 13_455 13_456
Tb1 Ge1 Tb1 86.95(4) 13_455 13_456
Tb1 Ge1 Tb1 83.05(4) 13_556 13_456
Tb1 Ge1 Tb1 145.67(7) 13 13_456
Al1 Ge1 Tb1 140.51(3) 13 .
Ge1 Ge1 Tb1 60.84(5) 13 .
Ge1 Ge1 Tb1 60.84(5) 13_455 .
Tb1 Ge1 Tb1 131.71(4) 13_455 .
Tb1 Ge1 Tb1 77.89(3) 13_556 .
Tb1 Ge1 Tb1 131.71(4) 13 .
Tb1 Ge1 Tb1 77.89(3) 13_456 .
Al1 Ge1 Tb1 140.51(3) 13 1_554
Ge1 Ge1 Tb1 60.84(5) 13 1_554
Ge1 Ge1 Tb1 60.84(5) 13_455 1_554
Tb1 Ge1 Tb1 77.89(3) 13_455 1_554
Tb1 Ge1 Tb1 131.71(4) 13_556 1_554
Tb1 Ge1 Tb1 77.89(3) 13 1_554
Tb1 Ge1 Tb1 131.71(4) 13_456 1_554
Tb1 Ge1 Tb1 78.98(5) . 1_554
Al1 Ge3 Al1 138.3(13) 1_455 .
Al1 Ge3 Ge3 110.9(6) 1_455 9_565
Al1 Ge3 Ge3 110.9(6) . 9_565
Al1 Ge3 Ge2 49.8(2) 1_455 1_454
Al1 Ge3 Ge2 130.6(2) . 1_454
Ge3 Ge3 Ge2 89.62(6) 9_565 1_454
Al1 Ge3 Ge2 130.6(2) 1_455 .
Al1 Ge3 Ge2 49.8(2) . .
Ge3 Ge3 Ge2 89.62(6) 9_565 .
Ge2 Ge3 Ge2 179.25(11) 1_454 .
Al1 Ge3 Ge2 49.8(2) 1_455 1_455
Al1 Ge3 Ge2 130.6(2) . 1_455
Ge3 Ge3 Ge2 89.62(6) 9_565 1_455
Ge2 Ge3 Ge2 92.13(4) 1_454 1_455
Ge2 Ge3 Ge2 87.87(4) . 1_455
Al1 Ge3 Ge2 130.6(2) 1_455 1_554
Al1 Ge3 Ge2 49.8(2) . 1_554
Ge3 Ge3 Ge2 89.62(6) 9_565 1_554
Ge2 Ge3 Ge2 87.87(4) 1_454 1_554
Ge2 Ge3 Ge2 92.13(4) . 1_554
Ge2 Ge3 Ge2 179.25(11) 1_455 1_554
Al1 Ge3 Tb1 74.8(5) 1_455 1_554
Al1 Ge3 Tb1 74.8(5) . 1_554
Ge3 Ge3 Tb1 137.30(3) 9_565 1_554
Ge2 Ge3 Tb1 61.08(4) 1_454 1_554
Ge2 Ge3 Tb1 119.55(6) . 1_554
Ge2 Ge3 Tb1 119.55(6) 1_455 1_554
Ge2 Ge3 Tb1 61.08(4) 1_554 1_554
Al1 Ge3 Tb1 74.8(5) 1_455 .
Al1 Ge3 Tb1 74.8(5) . .
Ge3 Ge3 Tb1 137.30(3) 9_565 .
Ge2 Ge3 Tb1 119.55(6) 1_454 .
Ge2 Ge3 Tb1 61.08(4) . .
Ge2 Ge3 Tb1 61.08(4) 1_455 .
Ge2 Ge3 Tb1 119.55(6) 1_554 .
Tb1 Ge3 Tb1 85.40(6) 1_554 .
Al1 Ge2 Al1 138.8(13) . 1_556
Al1 Ge2 Ge2 110.6(6) . 9_666
Al1 Ge2 Ge2 110.6(6) 1_556 9_666
Al1 Ge2 Ge3 47.4(2) . .
Al1 Ge2 Ge3 132.2(2) 1_556 .
Ge2 Ge2 Ge3 90.38(6) 9_666 .
Al1 Ge2 Ge3 132.2(2) . 1_656
Al1 Ge2 Ge3 47.4(2) 1_556 1_656
Ge2 Ge2 Ge3 90.38(6) 9_666 1_656
Ge3 Ge2 Ge3 179.25(11) . 1_656
Al1 Ge2 Ge3 47.4(2) . 1_655
Al1 Ge2 Ge3 132.2(2) 1_556 1_655
Ge2 Ge2 Ge3 90.38(6) 9_666 1_655
Ge3 Ge2 Ge3 87.87(4) . 1_655
Ge3 Ge2 Ge3 92.13(4) 1_656 1_655
Al1 Ge2 Ge3 132.2(2) . 1_556
Al1 Ge2 Ge3 47.4(2) 1_556 1_556
Ge2 Ge2 Ge3 90.38(6) 9_666 1_556
Ge3 Ge2 Ge3 92.13(4) . 1_556
Ge3 Ge2 Ge3 87.87(4) 1_656 1_556
Ge3 Ge2 Ge3 179.25(11) 1_655 1_556
Al1 Ge2 Tb1 74.7(5) . .
Al1 Ge2 Tb1 74.7(5) 1_556 .
Ge2 Ge2 Tb1 138.60(3) 9_666 .
Ge3 Ge2 Tb1 62.37(4) . .
Ge3 Ge2 Tb1 116.99(6) 1_656 .
Ge3 Ge2 Tb1 116.99(6) 1_655 .
Ge3 Ge2 Tb1 62.37(4) 1_556 .
Al1 Ge2 Tb1 74.7(5) . 1_655
Al1 Ge2 Tb1 74.7(5) 1_556 1_655
Ge2 Ge2 Tb1 138.60(3) 9_666 1_655
Ge3 Ge2 Tb1 116.99(6) . 1_655
Ge3 Ge2 Tb1 62.37(4) 1_656 1_655
Ge3 Ge2 Tb1 62.37(4) 1_655 1_655
Ge3 Ge2 Tb1 116.99(6) 1_556 1_655
Tb1 Ge2 Tb1 82.80(6) . 1_655
Ge3 Al1 Ge3 138.3(13) 1_655 .
Ge3 Al1 Ge2 82.8(4) 1_655 .
Ge3 Al1 Ge2 82.8(4) . .
Ge3 Al1 Ge2 82.8(4) 1_655 1_554
Ge3 Al1 Ge2 82.8(4) . 1_554
Ge2 Al1 Ge2 138.8(13) . 1_554
Ge3 Al1 Ge1 110.9(6) 1_655 13
Ge3 Al1 Ge1 110.9(6) . 13
Ge2 Al1 Ge1 110.6(6) . 13
Ge2 Al1 Ge1 110.6(6) 1_554 13
Ge3 Al1 Tb1 137.69(19) 1_655 1_554
Ge3 Al1 Tb1 65.62(19) . 1_554
Ge2 Al1 Tb1 139.5(2) . 1_554
Ge2 Al1 Tb1 64.06(18) 1_554 1_554
Ge1 Al1 Tb1 62.7(4) 13 1_554
Ge3 Al1 Tb1 137.69(19) 1_655 .
Ge3 Al1 Tb1 65.62(19) . .
Ge2 Al1 Tb1 64.06(18) . .
Ge2 Al1 Tb1 139.5(2) 1_554 .
Ge1 Al1 Tb1 62.7(4) 13 .
Tb1 Al1 Tb1 79.6(4) 1_554 .
Ge3 Al1 Tb1 65.62(19) 1_655 1_655
Ge3 Al1 Tb1 137.69(19) . 1_655
Ge2 Al1 Tb1 64.06(18) . 1_655
Ge2 Al1 Tb1 139.5(2) 1_554 1_655
Ge1 Al1 Tb1 62.7(4) 13 1_655
Tb1 Al1 Tb1 125.4(8) 1_554 1_655
Tb1 Al1 Tb1 76.1(3) . 1_655
Ge3 Al1 Tb1 65.62(19) 1_655 1_654
Ge3 Al1 Tb1 137.69(19) . 1_654
Ge2 Al1 Tb1 139.5(2) . 1_654
Ge2 Al1 Tb1 64.06(18) 1_554 1_654
Ge1 Al1 Tb1 62.7(4) 13 1_654
Tb1 Al1 Tb1 76.1(3) 1_554 1_654
Tb1 Al1 Tb1 125.4(8) . 1_654
Tb1 Al1 Tb1 79.6(4) 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
Tb1 Ge1 2.9963(10) 13_455
Tb1 Ge1 2.9963(11) 13_556
Tb1 Ge1 2.9963(10) 13_456
Tb1 Ge1 2.9963(10) 13
Tb1 Ge2 3.0036(18) .
Tb1 Ge2 3.0036(18) 1_455
Tb1 Ge3 3.0401(18) 1_556
Tb1 Ge3 3.0401(18) .
Tb1 Al1 3.221(12) 1_556
Tb1 Al1 3.221(12) 1_455
Tb1 Al1 3.221(12) 1_456
Tb1 Al1 3.221(12) .
Ge1 Al1 2.36(3) 13
Ge1 Ge1 2.562(2) 13
Ge1 Ge1 2.562(2) 13_455
Ge1 Tb1 2.9963(10) 13_455
Ge1 Tb1 2.9963(11) 13_556
Ge1 Tb1 2.9963(10) 13
Ge1 Tb1 2.9963(10) 13_456
Ge1 Tb1 3.2418(18) 1_554
Ge3 Al1 2.126(9) 1_455
Ge3 Al1 2.126(9) .
Ge3 Ge3 2.472(4) 9_565
Ge3 Ge2 2.8629(9) 1_454
Ge3 Ge2 2.8629(9) .
Ge3 Ge2 2.8629(9) 1_455
Ge3 Ge2 2.8629(9) 1_554
Ge3 Tb1 3.0401(18) 1_554
Ge2 Al1 2.203(9) .
Ge2 Al1 2.203(9) 1_556
Ge2 Ge2 2.434(4) 9_666
Ge2 Ge3 2.8629(9) 1_656
Ge2 Ge3 2.8629(9) 1_655
Ge2 Ge3 2.8629(9) 1_556
Ge2 Tb1 3.0036(18) 1_655
Al1 Ge3 2.126(9) 1_655
Al1 Ge2 2.203(9) 1_554
Al1 Ge1 2.36(3) 13
Al1 Tb1 3.221(12) 1_554
Al1 Tb1 3.221(12) 1_655
Al1 Tb1 3.221(12) 1_654
