Orientation Relationship of Intergrowth Al2Fe and Al5Fe2 Intermetallics Determined by Single-Crystal X-ray Diffraction
Liu, Yibo; Fan, Changzeng; Wen, Bin; Xu, Zhefeng; Fu, Ruidong; Zhang, Lifeng; Metals 14 (2024) 337–; doi:10.3390/met14030337

data_1571398
_publ_section_title
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 Orientation Relationship of Intergrowth Al2Fe and Al5Fe2 Intermetallics
 Determined by Single-Crystal X-ray Diffraction
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_journal_issue                   3
_journal_name_full               Metals
_journal_page_first              337
_journal_paper_doi               10.3390/met14030337
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Al2.86 Fe'
_chemical_formula_weight         132.98
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_audit_creation_method           SHELXL-2016/6
_audit_update_record
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2023-11-23 # Formatted by publCIF

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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.635(3)
_cell_length_b                   6.392(2)
_cell_length_c                   4.2007(14)
_cell_measurement_reflns_used    909
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      4.16
_cell_volume                     205.01(12)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100 CMOS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            283
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         4.158
_exptl_absorpt_coefficient_mu    8.087
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5142
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            drak
_exptl_crystal_density_diffrn    4.308
_exptl_crystal_description       Lump
_exptl_crystal_F_000             253
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.190
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         100
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0363
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0844
_reflns_Friedel_coverage         0.000
_reflns_number_gt                76
_reflns_number_total             100
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {fbae0774-d52c-4f66-b6cf-fa92db58e290}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            Al5.72Fe2.cif
_cod_data_source_block           20221017(1)_a
_cod_database_code               1571398
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              8197
_shelx_hkl_checksum              92917
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