2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> = Y, Er) systems
Yamada, Tsunetomo; Fujita, Nobuhisa; Labib, Farid; Acta Crystallographica Section B 77 (2021) –; doi:10.1107/S2052520621006715

data_2108846
_publ_section_title
;
 2/1 and 1/1 cubic approximants in the ternary <i>R</i>-Cd-Mg (<i>R</i> =
 Y, Er) systems
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621006715
_journal_volume                  77
_journal_year                    2021
_chemical_formula_sum            'Cd432.91 Mg177.41 Y90.4'
_chemical_formula_weight         61013.94
_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_Hall           '-P 2ac 2ab 3'
_space_group_name_H-M_alt        'P a -3'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   25.0654(1)
_cell_length_b                   25.0654(1)
_cell_length_c                   25.0654(1)
_cell_measurement_reflns_used    151847
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      38.0570
_cell_measurement_theta_min      1.9550
_cell_volume                     15747.95(11)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     11.00  97.00   0.50   22.00    --   25.38  57.00  60.00  172
  2  \w    -17.00  60.00   0.50   22.00    --   25.38 -99.00 150.00  154
  3  \w     20.00  74.00   0.50   22.00    --   25.38-124.00  47.00  108
  4  \w     13.00  38.00   0.50   22.00    --   25.38-118.00 -13.06   50
  5  \w     46.00  71.00   0.50   22.00    --   25.38-118.00 -13.06   50
  6  \w     34.00  86.00   0.50   22.00    --   25.38-147.00-118.00  104
  7  \w    -48.00  40.00   0.50   22.00    --   25.38 -37.00-120.00  176
  8  \w    -40.00  -3.00   0.50   22.00    --  -26.16 -77.00   0.00   74
  9  \w    -56.00 -27.00   0.50   22.00    --  -26.16 -57.00  60.00   58
 10  \w    -41.00  -5.00   0.50   22.00    --  -26.16 -77.00 120.00   72
 11  \w    -82.00 -19.00   0.50   22.00    --  -26.16 -37.00  90.00  126
 12  \w    -99.00 -73.00   0.50   22.00    --  -26.16 -57.00  60.00   52
 13  \w    -95.00 -69.00   0.50   22.00    --  -26.16 -77.00 120.00   52
 14  \w    -97.00 -66.00   0.50   22.00    --  -26.16 -77.00   0.00   62
 15  \w    -88.00 -21.00   0.50   22.00    --  -26.16 -19.00 -60.00  134
 16  \w    -71.00 -12.00   0.50   22.00    --  -26.16 -57.00 -90.00  118
 17  \w   -101.00 -17.00   0.50   22.00    --  -26.16 -19.00-150.00  168
 18  \w    -99.00 -10.00   0.50   22.00    --  -26.16 -57.00-150.00  178
 19  \w    -82.00 -43.00   0.50   22.00    --  -26.16-178.00 -90.00   78
 20  \w    -99.00  -2.00   0.50   22.00    --  -26.16 -77.00-180.00  194
 21  \w    -71.00  -9.00   0.50   22.00    --  -26.16 117.00  -8.93  124
 22  \w    -52.00 -26.00   0.50   22.00    --  -26.16 147.00 -68.00   52
 23  \w    -42.00  -9.00   0.50   22.00    --  -26.16 117.00-134.31   66
 24  \w    -71.00 -45.00   0.50   22.00    --  -26.16 117.00-134.31   52
 25  \w    -87.00 -61.00   0.50   22.00    --  -26.16 147.00 -68.00   52
 26  \w    -74.00 -15.00   0.50   22.00    --  -26.16 124.00 126.00  118
 27  \w    -81.00 -56.00   0.50   22.00    --  -26.16 147.00 -68.00   50
;
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016175000
_diffrn_orient_matrix_UB_12      0.0171228000
_diffrn_orient_matrix_UB_13      0.0226113000
_diffrn_orient_matrix_UB_21      -0.0282841000
_diffrn_orient_matrix_UB_22      -0.0027461000
_diffrn_orient_matrix_UB_23      0.0000480000
_diffrn_orient_matrix_UB_31      0.0022103000
_diffrn_orient_matrix_UB_32      -0.0225021000
_diffrn_orient_matrix_UB_33      0.0171955000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0065
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            422818
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.363
_diffrn_reflns_theta_min         1.817
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Mova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.434
_exptl_crystal_description       prism
_exptl_crystal_F_000             26441
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         1.835
_refine_diff_density_min         -1.359
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5382
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0289P)^2^+339.1513P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5128
_reflns_number_total             5382
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dq5051sup1.cif
_cod_data_source_block           YCdMg-2-1-cAP
_cod_original_cell_volume        15747.9(1)
_cod_original_formula_sum        'Cd432.91 Mg177.41 Y90.40'
_cod_database_code               2108846
_shelx_shelxl_version_number     2016/6
_oxdiff_exptl_absorpt_empirical_full_min 0.824
_oxdiff_exptl_absorpt_empirical_full_max 1.203
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              89096
_shelx_hkl_checksum              78973
_cod_database_fobs_code 2108846