A new ternary compound with the BGa~8~Ir~4~ structure type in the Al‒Au‒Ir system
Kadok, Joris; de Weerd, Marie-Cécile; Boulet, Pascal; Fournée, Vincent; Ledieu, Julian; Acta Crystallographica Section B 75 (2019) 49–52; doi:10.1107/S2052520618016712

data_2108356
_publ_section_title
;
 A new ternary compound with the BGa~8~Ir~4~ structure type in the
 Al--Au--Ir system
;
_journal_coeditor_code           DQ5033SUP1
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              49
_journal_page_last               52
_journal_paper_doi               10.1107/S2052520618016712
_journal_volume                  75
_journal_year                    2019
_chemical_formula_sum            'Al72 Au2.5 Ir29.5'
_chemical_formula_weight         8104.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
_space_group_name_H-M_alt        'I 41/a c d'
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   8.6339(2)
_cell_length_b                   8.6339(2)
_cell_length_c                   21.8874(7)
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      44.31
_cell_measurement_theta_min      3.72
_cell_volume                     1631.58(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II QUAZAR CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0210
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            44132
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         44.330
_diffrn_reflns_theta_min         3.822
_diffrn_source                   'micro sources'
_exptl_absorpt_coefficient_mu    66.450
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.2742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.249
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3405
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.010
_refine_diff_density_max         4.050
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.416
_refine_ls_extinction_coef       0.000130(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0139P)^2^+16.5670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0388
_refine_ls_wR_factor_ref         0.0432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1177
_reflns_number_total             1629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            dq5033sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2108356.cif.'
_cod_original_cell_volume        1631.58(9)
_cod_original_formula_sum        'Al72 Au2.50 Ir29.50'
_cod_database_code               2108356
_cod_database_fobs_code          2108356
_shelx_estimated_absorpt_t_min   0.154
_shelx_estimated_absorpt_t_max   0.556
_shelxl_version_number           2014-1
_shelx_res_checksum              44534