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_2108569
_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            'Cd41 Ir8'
_chemical_formula_weight         6146.6
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   14.896(2)
_cell_length_b                   14.896(2)
_cell_length_c                   16.0338(10)
_cell_measurement_reflns_used    2399
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.66
_cell_measurement_theta_min      2.99
_cell_volume                     3081.1(6)
_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 0.89
_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  0.0374
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4540
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         28.73
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    46.464
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.529
_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    9.9385
_exptl_crystal_description       rod
_exptl_crystal_F_000             7752
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.47
_refine_diff_density_min         -2.07
_refine_ls_extinction_coef       680(30)
_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   1.08
_refine_ls_number_constraints    0
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.0163
_refine_ls_shift/su_mean         0.0016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                1349
_reflns_number_total             1586
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5085sup1.cif
_cod_data_source_block           S1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Changed the '_journal_coeditor_code' data item value
 from 'DK5085SUP1' to 'DK5085'.

 Antanas Vaitkus.
 2020-01-15
;
_cod_original_cell_volume        3080.9(6)
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'Ir8 Cd41'
_cod_database_code               2108569
_cod_database_fobs_code          2108569
_publcif_datablock.id            {cfb66a26-cdcd-49e9-8308-ebef1109cdfc}