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
Zhang, Jiliang; Liu, Yanyan; Shek, Chan Hung; Wang, Yingmin; Bobev, Svilen; Dalton Trans.  (2017) –; doi:10.1039/C7DT01977G

data_7043537
_publ_section_title
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 On the structures of the rare-earth metal germanides from the series
 REAl1&#x2212;xGe3 (RE = Nd, Sm, Gd, Tb, Dy, Ho; 0.6 &lt; x &lt; 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0066P)^2^+17.2924P] where P=(Fo^2^+2Fc^2^)/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