Al~10~Ni~3~Fe~0.83~, an Fe-depleted phase in the Al‒Ni‒Fe system
Wang, Sai; Liu, Cong; Fan, Changzeng; IUCrData 3 (2018) x180237–; doi:10.1107/S2414314618002377

data_1548931
_publ_section_title
;
 Al~10~Ni~3~Fe~0.83~, an Fe-depleted phase in the Al--Ni--Fe system
;
_journal_coeditor_code           WM4071
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x180237
_journal_paper_doi               10.1107/S2414314618002377
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'Al10 Ni3 Fe0.83'
_chemical_formula_sum            'Al10 Fe0.83 Ni3'
_chemical_formula_weight         492.52
_chemical_name_systematic
;
Decaaluminium trinickel iron
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   7.6981(2)
_cell_length_b                   7.6981(2)
_cell_length_c                   7.6231(2)
_cell_measurement_reflns_used    3731
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.20
_cell_measurement_theta_min      5.80
_cell_volume                     391.227(18)
_computing_cell_refinement
;
APEX3 and SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 and SAINT (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
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEXII Photon 100 CMOS'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5095
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.188
_diffrn_reflns_theta_min         6.640
_exptl_absorpt_coefficient_mu    30.591
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    4.181
_exptl_crystal_description       Grain
_exptl_crystal_F_000             471
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.415
_refine_ls_extinction_coef       0.0025(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0460P)^2^+2.8861P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                177
_reflns_number_total             178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4071sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        391.23(2)
_cod_database_code               1548931
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.270
_shelx_hkl_checksum              35805
_shelx_res_checksum              65677
_cod_database_fobs_code 1548931