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_2108845
_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            'Cd109.89 Mg35.29 Y24'
_chemical_formula_weight         15344.63
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -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                   15.4577(1)
_cell_length_b                   15.4577(1)
_cell_length_c                   15.4577(1)
_cell_measurement_reflns_used    46925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      43.8350
_cell_measurement_theta_min      2.6310
_cell_volume                     3693.47(4)
_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      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Saturn 724 HG'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_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   -114.50  64.30   0.30    8.00    --  -25.00  45.00   0.00  596
  2  \w   -114.50  64.30   0.30    8.00    --  -25.00  45.00 120.00  596
  3  \w   -114.50  64.30   0.30    8.00    --  -25.00  45.00-120.00  596
  4  \w   -144.50  34.05   0.30    8.00    --  -55.00  45.00  60.00  595
  5  \w   -144.50  34.05   0.30    8.00    --  -55.00  45.00 180.00  595
  6  \w   -144.50  34.05   0.30    8.00    --  -55.00  45.00 -60.00  595
;
_diffrn_measurement_device_type  'MicroMax007HF - Saturn 724 HG'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0402401000
_diffrn_orient_matrix_UB_12      0.0009933000
_diffrn_orient_matrix_UB_13      0.0220002000
_diffrn_orient_matrix_UB_21      -0.0068412000
_diffrn_orient_matrix_UB_22      0.0441298000
_diffrn_orient_matrix_UB_23      0.0104773000
_diffrn_orient_matrix_UB_31      -0.0209758000
_diffrn_orient_matrix_UB_32      -0.0125032000
_diffrn_orient_matrix_UB_33      0.0388861000
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            64031
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.908
_diffrn_reflns_theta_min         2.635
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    25.007
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.50537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    6.899
_exptl_crystal_description       prism
_exptl_crystal_F_000             6660
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         2.365
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0144P)^2^+31.4293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0508
_refine_ls_wR_factor_ref         0.0509
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             2579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dq5051sup1.cif
_cod_data_source_block           YCdMg-1-1-cAP
_cod_original_cell_volume        3693.47(3)
_cod_database_code               2108845
_shelx_shelxl_version_number     2016/6
_oxdiff_exptl_absorpt_empirical_full_min 0.368
_oxdiff_exptl_absorpt_empirical_full_max 2.289
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              89561
_shelx_hkl_checksum              61216
_cod_database_fobs_code 2108845