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_2108570
_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            'Cd86.45 Cu7.147 Ir7.318'
_chemical_formula_weight         11578.7
_space_group_IT_number           216
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_symmetry_space_group_name_Hall  'F -4 2 3'
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_cell_length_c                   19.9445(15)
_cell_measurement_reflns_used    2522
_cell_measurement_temperature    293
_cell_measurement_theta_max      32.08
_cell_measurement_theta_min      3.37
_cell_volume                     7933.6(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_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         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5158
_diffrn_reflns_theta_full        32.29
_diffrn_reflns_theta_max         32.63
_diffrn_reflns_theta_min         3.39
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    36.657
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.563
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'Silvery with metallic luster'
_exptl_crystal_density_diffrn    9.6939
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_exptl_crystal_size_mid          0.05
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_refine_ls_abs_structure_details
'  606 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       580(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.42
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_refine_ls_number_constraints    19
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1360
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_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.0157
_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          0.0614
_refine_ls_wR_factor_ref         0.0624
_reflns_number_gt                1271
_reflns_number_total             1360
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5085sup1.cif
_cod_data_source_block           S2
_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        'Ir7.318 Cd86.45 Cu7.147'
_cod_database_code               2108570
_cod_database_fobs_code          2108570