Atomic structures of ternary Yb‒Cd‒Mg icosahedral quasicrystals and a 1/1 approximant
Yamada, Tsunetomo; Takakura, Hiroyuki; de Boissieu, Marc; Tsai, An-Pang; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 73 (2017) 1125–; doi:10.1107/S2052520617013270

data_2021894
_publ_section_title
;
 Atomic structures of ternary Yb--Cd--Mg icosahedral quasicrystals and a
 1/1 approximant
;
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              1125
_journal_paper_doi               10.1107/S2052520617013270
_journal_volume                  73
_journal_year                    2017
_chemical_formula_sum            'Cd113.75 Mg31.37 Yb24'
_chemical_formula_weight         17704.09
_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                   15.75310(5)
_cell_length_b                   15.75310(5)
_cell_length_c                   15.75310(5)
_cell_measurement_reflns_used    35695
_cell_measurement_temperature    295
_cell_measurement_theta_max      46.2880
_cell_measurement_theta_min      2.5520
_cell_volume                     3909.29(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SUPERFLIP (Palatinus and Chapuis, 2007)'
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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   -110.00  70.00   0.50    8.00    --  -20.00  45.00   0.00  360
  2  \w   -110.00  70.00   0.50    8.00    --  -20.00  45.00  90.00  360
  3  \w   -145.00  35.00   0.50    8.00    --  -55.00  45.00 180.00  360
  4  \w   -145.00  35.00   0.50    8.00    --  -55.00  45.00 -90.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0195319000
_diffrn_orient_matrix_UB_12      -0.0336239000
_diffrn_orient_matrix_UB_13      -0.0226868000
_diffrn_orient_matrix_UB_21      0.0054728000
_diffrn_orient_matrix_UB_22      -0.0271292000
_diffrn_orient_matrix_UB_23      0.0355139000
_diffrn_orient_matrix_UB_31      -0.0402009000
_diffrn_orient_matrix_UB_32      0.0126439000
_diffrn_orient_matrix_UB_33      0.0158777000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0168
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            46476
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.384
_diffrn_reflns_theta_min         1.828
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    7.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             7517.2
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.097
_refine_diff_density_max         2.516
_refine_diff_density_min         -2.489
_refine_diff_density_rms         0.317
_refine_ls_extinction_coef       0.000064(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         3097
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0234P)^2^+33.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0698
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2904
_reflns_number_total             3097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dk5061sup12.cif
_cod_data_source_block           sample8
_cod_original_cell_volume        3909.29(4)
_cod_database_code               2021894
_shelx_shelxl_version_number     2016/6
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_oxdiff_exptl_absorpt_empirical_full_max 1.641
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_shelx_res_checksum              9826
_shelx_hkl_checksum              32055