Al0.88Cu0.94Fe0.18
Liu, Yibo; Liu, Huizi; Wen, Bin; Fan, Changzeng; IUCrData 8 (2023) x230870–; doi:10.1107/S2414314623008702

data_1570106
_publ_section_title
;
 Al0.88Cu0.94Fe0.18
;
_journal_coeditor_code           HB4450
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x230870
_journal_paper_doi               10.1107/S2414314623008702
_journal_volume                  8
_journal_year                    2023
_chemical_formula_iupac          'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_moiety         'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_sum            'Al0.88 Cu0.94 Fe0.18'
_chemical_formula_weight         93.42
_chemical_name_systematic
;
Aluminium copper iron
;
_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'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   2.9405(15)
_cell_length_b                   2.9405(15)
_cell_length_c                   2.9405(15)
_cell_measurement_reflns_used    367
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      6.94
_cell_volume                     25.43(2)
_computing_cell_refinement
;
APEX3 (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            385
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.884
_diffrn_reflns_theta_min         6.941
_exptl_absorpt_coefficient_mu    22.364
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour            'drak gray'
_exptl_crystal_density_diffrn    6.101
_exptl_crystal_description       lump
_exptl_crystal_F_000             43
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.442
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5
_refine_ls_number_reflns         14
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.442
_refine_ls_R_factor_all          0.0133
_refine_ls_R_factor_gt           0.0133
_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^)+(0.0246P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0306
_refine_ls_wR_factor_ref         0.0306
_reflns_number_gt                14
_reflns_number_total             14
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4450.cif
_cod_data_source_block           I
_cod_original_cell_volume        25.43(4)
_cod_database_code               1570106
_shelx_hkl_checksum              99584
_shelx_res_checksum              85321