#------------------------------------------------------------------------------
#$Date: 2017-07-08 13:21:34 +0300 (Sat, 08 Jul 2017) $
#$Revision: 198573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/35/7043541.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_7043541
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            'Al0.28 Ge3 Sm'
_chemical_formula_weight         375.61
_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                   4.040(3)
_cell_length_b                   20.880(14)
_cell_length_c                   4.210(3)
_cell_measurement_reflns_used    677
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      4.84
_cell_volume                     355.1(4)
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0201
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2103
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         26.33
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    41.229
_exptl_absorpt_correction_T_max  0.5240
_exptl_absorpt_correction_T_min  0.2584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            grey-silver
_exptl_crystal_density_diffrn    7.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             646
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         4.226
_refine_diff_density_min         -4.425
_refine_diff_density_rms         0.525
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         242
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.404
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0193P)²+52.6233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                228
_reflns_number_total             242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01977g2.cif
_cod_data_source_block           Sm
_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               7043541
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
Sm1 Sm 0.0000 0.33250(6) 0.5000 0.0042(4) Uani 1 4 d SU
Ge1 Ge 0.0000 0.21192(13) 0.0000 0.0072(7) Uani 1 4 d SU
Ge2 Ge 0.5000 0.44198(15) 0.5000 0.0371(12) Uani 1 4 d SU
Ge3 Ge 0.0000 0.44090(16) 0.0000 0.0443(14) Uani 1 4 d SU
Al1 Al 0.5000 0.404(2) 0.0000 0.055(4) Uani 0.26(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'
Sm Sm -0.1638 3.4418 '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 Sm1 Ge2 82.93(10) . 1_455
Ge2 Sm1 Ge1 131.60(5) . 13_455
Ge2 Sm1 Ge1 77.89(6) 1_455 13_455
Ge2 Sm1 Ge1 77.89(6) . 13_556
Ge2 Sm1 Ge1 131.60(5) 1_455 13_556
Ge1 Sm1 Ge1 144.72(11) 13_455 13_556
Ge2 Sm1 Ge1 131.60(5) . 13_456
Ge2 Sm1 Ge1 77.89(6) 1_455 13_456
Ge1 Sm1 Ge1 86.88(6) 13_455 13_456
Ge1 Sm1 Ge1 82.57(6) 13_556 13_456
Ge2 Sm1 Ge1 77.89(6) . 13
Ge2 Sm1 Ge1 131.60(5) 1_455 13
Ge1 Sm1 Ge1 82.57(6) 13_455 13
Ge1 Sm1 Ge1 86.88(6) 13_556 13
Ge1 Sm1 Ge1 144.72(11) 13_456 13
Ge2 Sm1 Ge3 56.72(5) . 1_556
Ge2 Sm1 Ge3 56.72(5) 1_455 1_556
Ge1 Sm1 Ge3 133.64(5) 13_455 1_556
Ge1 Sm1 Ge3 75.74(6) 13_556 1_556
Ge1 Sm1 Ge3 75.74(6) 13_456 1_556
Ge1 Sm1 Ge3 133.64(5) 13 1_556
Ge2 Sm1 Ge3 56.72(5) . .
Ge2 Sm1 Ge3 56.72(5) 1_455 .
Ge1 Sm1 Ge3 75.74(6) 13_455 .
Ge1 Sm1 Ge3 133.64(5) 13_556 .
Ge1 Sm1 Ge3 133.64(5) 13_456 .
Ge1 Sm1 Ge3 75.74(6) 13 .
Ge3 Sm1 Ge3 85.85(10) 1_556 .
Ge2 Sm1 Al1 41.4(4) . 1_556
Ge2 Sm1 Al1 93.7(6) 1_455 1_556
Ge1 Sm1 Al1 170.4(6) 13_455 1_556
Ge1 Sm1 Al1 44.8(6) 13_556 1_556
Ge1 Sm1 Al1 95.95(19) 13_456 1_556
Ge1 Sm1 Al1 99.99(17) 13 1_556
Ge3 Sm1 Al1 39.5(4) 1_556 1_556
Ge3 Sm1 Al1 95.9(6) . 1_556
Ge2 Sm1 Al1 93.7(6) . 1_455
Ge2 Sm1 Al1 41.4(4) 1_455 1_455
Ge1 Sm1 Al1 44.8(6) 13_455 1_455
Ge1 Sm1 Al1 170.4(6) 13_556 1_455
Ge1 Sm1 Al1 99.99(17) 13_456 1_455
Ge1 Sm1 Al1 95.95(19) 13 1_455
Ge3 Sm1 Al1 95.9(6) 1_556 1_455
Ge3 Sm1 Al1 39.5(4) . 1_455
Al1 Sm1 Al1 125.6(13) 1_556 1_455
Ge2 Sm1 Al1 41.4(4) . .
Ge2 Sm1 Al1 93.7(6) 1_455 .
Ge1 Sm1 Al1 95.95(19) 13_455 .
Ge1 Sm1 Al1 99.99(17) 13_556 .
Ge1 Sm1 Al1 170.4(6) 13_456 .
Ge1 Sm1 Al1 44.8(6) 13 .
Ge3 Sm1 Al1 95.9(6) 1_556 .
Ge3 Sm1 Al1 39.5(4) . .
Al1 Sm1 Al1 79.8(6) 1_556 .
Al1 Sm1 Al1 76.0(5) 1_455 .
Ge2 Sm1 Al1 93.7(6) . 1_456
Ge2 Sm1 Al1 41.4(4) 1_455 1_456
Ge1 Sm1 Al1 99.99(17) 13_455 1_456
Ge1 Sm1 Al1 95.95(19) 13_556 1_456
Ge1 Sm1 Al1 44.8(6) 13_456 1_456
Ge1 Sm1 Al1 170.4(6) 13 1_456
Ge3 Sm1 Al1 39.5(4) 1_556 1_456
Ge3 Sm1 Al1 95.9(6) . 1_456
Al1 Sm1 Al1 76.0(5) 1_556 1_456
Al1 Sm1 Al1 79.8(6) 1_455 1_456
Al1 Sm1 Al1 125.6(13) . 1_456
Al1 Ge1 Ge1 128.21(10) 13 13
Al1 Ge1 Ge1 128.21(10) 13 13_455
Ge1 Ge1 Ge1 103.6(2) 13 13_455
Al1 Ge1 Sm1 72.36(6) 13 13_455
Ge1 Ge1 Sm1 134.90(6) 13 13_455
Ge1 Ge1 Sm1 70.67(5) 13_455 13_455
Al1 Ge1 Sm1 72.36(6) 13 13_556
Ge1 Ge1 Sm1 70.67(5) 13 13_556
Ge1 Ge1 Sm1 134.90(6) 13_455 13_556
Sm1 Ge1 Sm1 144.72(11) 13_455 13_556
Al1 Ge1 Sm1 72.36(6) 13 13
Ge1 Ge1 Sm1 70.67(5) 13 13
Ge1 Ge1 Sm1 134.90(6) 13_455 13
Sm1 Ge1 Sm1 82.57(6) 13_455 13
Sm1 Ge1 Sm1 86.88(6) 13_556 13
Al1 Ge1 Sm1 72.36(6) 13 13_456
Ge1 Ge1 Sm1 134.90(6) 13 13_456
Ge1 Ge1 Sm1 70.67(5) 13_455 13_456
Sm1 Ge1 Sm1 86.88(6) 13_455 13_456
Sm1 Ge1 Sm1 82.57(6) 13_556 13_456
Sm1 Ge1 Sm1 144.72(11) 13 13_456
Al1 Ge1 Sm1 140.10(4) 13 .
Ge1 Ge1 Sm1 61.67(8) 13 .
Ge1 Ge1 Sm1 61.67(8) 13_455 .
Sm1 Ge1 Sm1 132.34(6) 13_455 .
Sm1 Ge1 Sm1 77.96(5) 13_556 .
Sm1 Ge1 Sm1 132.34(6) 13 .
Sm1 Ge1 Sm1 77.96(5) 13_456 .
Al1 Ge1 Sm1 140.10(4) 13 1_554
Ge1 Ge1 Sm1 61.67(8) 13 1_554
Ge1 Ge1 Sm1 61.67(8) 13_455 1_554
Sm1 Ge1 Sm1 77.96(5) 13_455 1_554
Sm1 Ge1 Sm1 132.34(6) 13_556 1_554
Sm1 Ge1 Sm1 77.96(5) 13 1_554
Sm1 Ge1 Sm1 132.34(6) 13_456 1_554
Sm1 Ge1 Sm1 79.80(8) . 1_554
Al1 Ge2 Al1 139(2) . 1_556
Al1 Ge2 Ge2 110.5(10) . 9_666
Al1 Ge2 Ge2 110.5(10) 1_556 9_666
Al1 Ge2 Ge3 47.3(3) . .
Al1 Ge2 Ge3 132.3(4) 1_556 .
Ge2 Ge2 Ge3 90.44(9) 9_666 .
Al1 Ge2 Ge3 132.3(4) . 1_656
Al1 Ge2 Ge3 47.3(3) 1_556 1_656
Ge2 Ge2 Ge3 90.44(9) 9_666 1_656
Ge3 Ge2 Ge3 179.11(18) . 1_656
Al1 Ge2 Ge3 132.3(4) . 1_556
Al1 Ge2 Ge3 47.3(3) 1_556 1_556
Ge2 Ge2 Ge3 90.44(9) 9_666 1_556
Ge3 Ge2 Ge3 92.36(5) . 1_556
Ge3 Ge2 Ge3 87.63(5) 1_656 1_556
Al1 Ge2 Ge3 47.3(3) . 1_655
Al1 Ge2 Ge3 132.3(4) 1_556 1_655
Ge2 Ge2 Ge3 90.44(9) 9_666 1_655
Ge3 Ge2 Ge3 87.63(5) . 1_655
Ge3 Ge2 Ge3 92.36(5) 1_656 1_655
Ge3 Ge2 Ge3 179.11(18) 1_556 1_655
Al1 Ge2 Sm1 74.8(7) . .
Al1 Ge2 Sm1 74.8(7) 1_556 .
Ge2 Ge2 Sm1 138.54(5) 9_666 .
Ge3 Ge2 Sm1 62.34(7) . .
Ge3 Ge2 Sm1 116.91(10) 1_656 .
Ge3 Ge2 Sm1 62.34(7) 1_556 .
Ge3 Ge2 Sm1 116.91(10) 1_655 .
Al1 Ge2 Sm1 74.8(7) . 1_655
Al1 Ge2 Sm1 74.8(7) 1_556 1_655
Ge2 Ge2 Sm1 138.53(5) 9_666 1_655
Ge3 Ge2 Sm1 116.91(10) . 1_655
Ge3 Ge2 Sm1 62.34(7) 1_656 1_655
Ge3 Ge2 Sm1 116.91(10) 1_556 1_655
Ge3 Ge2 Sm1 62.34(7) 1_655 1_655
Sm1 Ge2 Sm1 82.93(10) . 1_655
Al1 Ge3 Al1 139(2) 1_455 .
Al1 Ge3 Ge3 110.7(10) 1_455 9_565
Al1 Ge3 Ge3 110.7(10) . 9_565
Al1 Ge3 Ge2 130.6(3) 1_455 .
Al1 Ge3 Ge2 49.8(3) . .
Ge3 Ge3 Ge2 89.56(9) 9_565 .
Al1 Ge3 Ge2 49.8(3) 1_455 1_454
Al1 Ge3 Ge2 130.6(3) . 1_454
Ge3 Ge3 Ge2 89.56(9) 9_565 1_454
Ge2 Ge3 Ge2 179.11(18) . 1_454
Al1 Ge3 Ge2 49.8(3) 1_455 1_455
Al1 Ge3 Ge2 130.6(3) . 1_455
Ge3 Ge3 Ge2 89.56(9) 9_565 1_455
Ge2 Ge3 Ge2 87.63(5) . 1_455
Ge2 Ge3 Ge2 92.36(5) 1_454 1_455
Al1 Ge3 Ge2 130.6(3) 1_455 1_554
Al1 Ge3 Ge2 49.8(3) . 1_554
Ge3 Ge3 Ge2 89.56(9) 9_565 1_554
Ge2 Ge3 Ge2 92.36(5) . 1_554
Ge2 Ge3 Ge2 87.63(5) 1_454 1_554
Ge2 Ge3 Ge2 179.11(18) 1_455 1_554
Al1 Ge3 Sm1 75.0(7) 1_455 1_554
Al1 Ge3 Sm1 75.0(7) . 1_554
Ge3 Ge3 Sm1 137.08(5) 9_565 1_554
Ge2 Ge3 Sm1 119.80(10) . 1_554
Ge2 Ge3 Sm1 60.94(7) 1_454 1_554
Ge2 Ge3 Sm1 119.80(10) 1_455 1_554
Ge2 Ge3 Sm1 60.94(7) 1_554 1_554
Al1 Ge3 Sm1 75.0(7) 1_455 .
Al1 Ge3 Sm1 75.0(7) . .
Ge3 Ge3 Sm1 137.08(5) 9_565 .
Ge2 Ge3 Sm1 60.94(7) . .
Ge2 Ge3 Sm1 119.80(10) 1_454 .
Ge2 Ge3 Sm1 60.94(7) 1_455 .
Ge2 Ge3 Sm1 119.80(10) 1_554 .
Sm1 Ge3 Sm1 85.85(10) 1_554 .
Ge3 Al1 Ge3 139(2) 1_655 .
Ge3 Al1 Ge2 82.9(7) 1_655 .
Ge3 Al1 Ge2 82.9(7) . .
Ge3 Al1 Ge2 82.9(7) 1_655 1_554
Ge3 Al1 Ge2 82.9(7) . 1_554
Ge2 Al1 Ge2 139(2) . 1_554
Ge3 Al1 Ge1 110.7(10) 1_655 13
Ge3 Al1 Ge1 110.7(10) . 13
Ge2 Al1 Ge1 110.5(10) . 13
Ge2 Al1 Ge1 110.5(10) 1_554 13
Ge3 Al1 Sm1 137.5(3) 1_655 1_554
Ge3 Al1 Sm1 65.5(3) . 1_554
Ge2 Al1 Sm1 139.6(3) . 1_554
Ge2 Al1 Sm1 63.8(3) 1_554 1_554
Ge1 Al1 Sm1 62.8(6) 13 1_554
Ge3 Al1 Sm1 65.5(3) 1_655 1_655
Ge3 Al1 Sm1 137.5(3) . 1_655
Ge2 Al1 Sm1 63.8(3) . 1_655
Ge2 Al1 Sm1 139.6(3) 1_554 1_655
Ge1 Al1 Sm1 62.8(6) 13 1_655
Sm1 Al1 Sm1 125.6(13) 1_554 1_655
Ge3 Al1 Sm1 65.5(3) 1_655 1_654
Ge3 Al1 Sm1 137.5(3) . 1_654
Ge2 Al1 Sm1 139.6(3) . 1_654
Ge2 Al1 Sm1 63.8(3) 1_554 1_654
Ge1 Al1 Sm1 62.8(6) 13 1_654
Sm1 Al1 Sm1 76.0(5) 1_554 1_654
Sm1 Al1 Sm1 79.8(5) 1_655 1_654
Ge3 Al1 Sm1 137.5(3) 1_655 .
Ge3 Al1 Sm1 65.5(3) . .
Ge2 Al1 Sm1 63.8(3) . .
Ge2 Al1 Sm1 139.6(3) 1_554 .
Ge1 Al1 Sm1 62.8(6) 13 .
Sm1 Al1 Sm1 79.8(5) 1_554 .
Sm1 Al1 Sm1 76.0(5) 1_655 .
Sm1 Al1 Sm1 125.6(13) 1_654 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 Ge2 3.051(3) .
Sm1 Ge2 3.051(3) 1_455
Sm1 Ge1 3.0613(16) 13_455
Sm1 Ge1 3.0613(16) 13_556
Sm1 Ge1 3.0613(16) 13_456
Sm1 Ge1 3.0613(16) 13
Sm1 Ge3 3.091(3) 1_556
Sm1 Ge3 3.091(3) .
Sm1 Al1 3.280(19) 1_556
Sm1 Al1 3.280(19) 1_455
Sm1 Al1 3.280(19) .
Sm1 Al1 3.280(19) 1_456
Ge1 Al1 2.43(4) 13
Ge1 Ge1 2.571(4) 13
Ge1 Ge1 2.571(4) 13_455
Ge1 Sm1 3.0613(16) 13_455
Ge1 Sm1 3.0613(16) 13_556
Ge1 Sm1 3.0613(16) 13
Ge1 Sm1 3.0613(16) 13_456
Ge1 Sm1 3.282(3) 1_554
Ge2 Al1 2.247(14) .
Ge2 Al1 2.247(14) 1_556
Ge2 Ge2 2.423(7) 9_666
Ge2 Ge3 2.9175(14) .
Ge2 Ge3 2.9175(14) 1_656
Ge2 Ge3 2.9175(14) 1_556
Ge2 Ge3 2.9175(14) 1_655
Ge2 Sm1 3.051(3) 1_655
Ge3 Al1 2.159(14) 1_455
Ge3 Al1 2.159(15) .
Ge3 Ge3 2.468(7) 9_565
Ge3 Ge2 2.9175(14) 1_454
Ge3 Ge2 2.9175(14) 1_455
Ge3 Ge2 2.9175(14) 1_554
Ge3 Sm1 3.091(3) 1_554
Al1 Ge3 2.159(15) 1_655
Al1 Ge2 2.247(14) 1_554
Al1 Ge1 2.43(4) 13
Al1 Sm1 3.280(19) 1_554
Al1 Sm1 3.280(19) 1_655
Al1 Sm1 3.280(19) 1_654
