Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in the Au‒In‒Pd system: distribution of atoms over crystallographic positions
Ptashkina, Evgeniya A.; Kabanova, Elizaveta G.; Tursina, Anna I.; Yatsenko, Alexandr V.; Kuznetsov, Victor N.; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618001973

data_2021017
_publ_section_title
;
 Synthesis and crystal structure of a new Cu~3~Au-type ternary phase in
 the Au--In--Pd system: distribution of atoms over crystallographic
 positions
;
_journal_coeditor_code           QP3003
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618001973
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'Au1.77 In0.86 Pd1.37'
_chemical_formula_sum            'Au1.77 In0.86 Pd1.37'
_chemical_formula_weight         592.96
_chemical_name_systematic
;
Digold indium palladium
;
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   4.0538(10)
_cell_length_b                   4.0538(10)
_cell_length_c                   4.0538(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.13
_cell_measurement_theta_min      20.97
_cell_volume                     66.62(3)
_computing_data_collection
;
<i>CAD-4 Diffractometer Control Software</i> (Enraf--Nonius, 1993)
;
_computing_data_reduction
;
PROFIT (Strel'tsov & Zavodnik, 1989)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2007)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       'profile data from omega scans'
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56087
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1283
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         44.869
_diffrn_reflns_theta_min         3.967
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    61.385
_exptl_absorpt_correction_T_max  0.188
_exptl_absorpt_correction_T_min  0.0516
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
[psi-scan (North <i>et al.</i>, 1968) followed by multiscan (Blessing,
1995)]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    14.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             245
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.075
_refine_diff_density_max         2.551
_refine_diff_density_min         -3.441
_refine_ls_extinction_coef       0.011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         150
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0185P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0606
_reflns_number_gt                113
_reflns_number_total             150
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            qp3003sup1.cif
_cod_data_source_block           3B
_cod_original_cell_volume        66.62(5)
_cod_database_code               2021017
_shelx_hkl_checksum              7925
_shelx_res_checksum              93647
_shelxl_version_number           2014/6
_cod_database_fobs_code 2021017