Vacancy Ordering as a Driving Factor for Structural Changes in Ternary Germanides: The New R2Zn1-xGe6 Series of Polar Intermetallics (R = Rare-Earth Metal).
Solokha, Pavlo; De Negri, Serena; Proserpio, Davide M.; Blatov, Vladislav A.; Saccone, Adriana; Inorganic chemistry 54 (2015) 2411–; doi:10.1021/ic5030313

data_4342386
_publ_section_title
;
 Vacancy Ordering as a Driving Factor for Structural Changes in Ternary
 Germanides: The New R2Zn1-xGe6 Series of Polar Intermetallics (R =
 Rare-Earth Metal).
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2411
_journal_paper_doi               10.1021/ic5030313
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'Dy2 Ge6 Zn0.50'
_chemical_formula_sum            'Dy2 Ge6 Zn0.5'
_chemical_formula_weight         793.22
_chemical_name_common            'Didysprosium heptagermanium zinc'
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 100.8610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9613(3)
_cell_length_b                   8.2480(4)
_cell_length_c                   10.5309(5)
_cell_measurement_reflns_used    2195
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      62.718
_cell_measurement_theta_min      7.707
_cell_volume                     679.12(5)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       '\w 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  0.0328
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.506
_diffrn_reflns_theta_min         1.969
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    49.481
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    7.758
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregularly shaped'
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         3.959
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.425
_refine_ls_extinction_coef       0.00062(6)
_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   0.982
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2195
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+14.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0742
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1795
_reflns_number_total             2195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5030313_si_008.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4342386.cif.'
_cod_original_formula_sum        'Dy2 Ge6 Zn0.50'
_cod_database_code               4342386
_shelxl_version_number           2014-3
_shelx_res_checksum              29432
_shelx_hkl_checksum              3313