Crystal structures of two very similar 2×2×2 superstructures of γ-brass-related phases in ternary Ir‒Cd‒Cu system
Ghanta, Sivaprasad; Roy, Nilanjan; Jana, Partha Pratim; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520619015488

data_2108573
_publ_section_title
;
 Crystal structures of two very similar 2\\times 2\\times 2
 superstructures of \g-brass-related phases in ternary Ir--Cd--Cu system
;
_journal_coeditor_code           DK5085
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520619015488
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Cd81.64 Cu15.796 Ir5.306'
_chemical_formula_weight         11200.8
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      216
_symmetry_space_group_name_Hall  'F -4 2 3'
_symmetry_space_group_name_H-M   'F -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.8332(14)
_cell_length_b                   19.8332(14)
_cell_length_c                   19.8332(14)
_cell_measurement_reflns_used    1469
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      3.4
_cell_volume                     7801.5(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1367
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            4025
_diffrn_reflns_theta_full        27.74
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         3.41
_exptl_absorpt_coefficient_mu    34.883
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Silvery with metallic luster'
_exptl_crystal_density_diffrn    9.5363
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             19141
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.29
_refine_diff_density_min         -1.95
_refine_ls_abs_structure_details
'  278 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       79(17)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.09
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_number_constraints    13
_refine_ls_number_parameters     68
_refine_ls_number_reflns         811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.0199
_refine_ls_shift/su_mean         0.0023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0557
_reflns_number_gt                726
_reflns_number_total             811
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5085sup1.cif
_cod_data_source_block           S5
_cod_depositor_comments
;
 Changed the '_journal_coeditor_code' data item value
 from 'DK5085SUP1' to 'DK5085'.

 Antanas Vaitkus.
 2020-01-15
;
_cod_original_sg_symbol_Hall     'F -4;2;3'
_cod_original_formula_sum        'Ir5.306 Cd81.64 Cu15.796'
_cod_database_code               2108573
_cod_database_fobs_code          2108573