Orientation Relationship of the Intergrowth Al13Fe3 and Al13Fe4 Intermetallics Determined by Single-Crystal X-ray Diffraction
Liu, Yibo; Fan, Changzeng; Xu, Zhefeng; Fu, Ruidong; Wen, Bin; Zhang, Lifeng; Metals 14 (2024) 463–; doi:10.3390/met14040463

data_1571554
_publ_section_title
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 Orientation Relationship of the Intergrowth Al13Fe3 and Al13Fe4
 Intermetallics Determined by Single-Crystal X-ray Diffraction
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_journal_issue                   4
_journal_name_full               Metals
_journal_page_first              463
_journal_paper_doi               10.3390/met14040463
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'Al3.25 Fe'
_chemical_formula_weight         143.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
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2024-03-28 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 107.790(8)
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   15.498(4)
_cell_length_b                   8.0814(17)
_cell_length_c                   12.488(3)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.12
_cell_volume                     1489.3(6)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.820
_diffrn_measured_fraction_theta_max 0.770
_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  0.1019
_diffrn_reflns_av_unetI/netI     0.1776
_diffrn_reflns_Laue_measured_fraction_full 0.820
_diffrn_reflns_Laue_measured_fraction_max 0.770
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3922
_diffrn_reflns_point_group_measured_fraction_full 0.820
_diffrn_reflns_point_group_measured_fraction_max 0.770
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         2.761
_exptl_absorpt_coefficient_mu    6.824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Krause et al., 2015)'
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    3.841
_exptl_crystal_description       lump
_exptl_crystal_F_000             1638
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.706
_refine_diff_density_min         -2.043
_refine_diff_density_rms         0.433
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1423
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1721
_refine_ls_R_factor_gt           0.0803
_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^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2230
_reflns_Friedel_coverage         0.000
_reflns_number_gt                756
_reflns_number_total             1423
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {db8cb23e-3a23-4c8e-812a-91270e5a6c8d}
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            Al13Fe4.cif
_cod_data_source_block           Al13Fe4_a
_cod_original_cell_volume        1489.2(6)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               1571554
_shelx_shelxl_version_number     2019/1
_shelx_res_checksum              1069
_shelx_hkl_checksum              5880
_publcif_funding_html
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