Crystal structure of the Al20Mn5.37Ni1.31 phase in the Al–Mn–Ni system
Hu, Qifa; Wen, Bin; Fan, Changzeng; IUCrData 6 (2021) x210981–; doi:10.1107/S2414314621009810

data_1564724
_publ_section_title
;
 Crystal structure of the Al20Mn5.37Ni1.31 phase in the Al--Mn--Ni system
;
_journal_coeditor_code           WM4153
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x210981
_journal_paper_doi               10.1107/S2414314621009810
_journal_volume                  6
_journal_year                    2021
_chemical_formula_iupac          'Al20 Mn5.37 Ni1.31'
_chemical_formula_sum            'Al20 Mn5.37 Ni1.31'
_chemical_formula_weight         911.74
_chemical_name_systematic
;
Icosaaluminium pentamanganese nickel
;
_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'
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.6009(3)
_cell_length_b                   7.6009(3)
_cell_length_c                   7.8187(5)
_cell_measurement_reflns_used    5904
_cell_measurement_temperature    296
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.09
_cell_volume                     391.20(3)
_computing_cell_refinement
;
SAINT (Bruker, 2015)
;
_computing_data_collection
;
APEX3 (Bruker, 2015)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2017)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(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       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0101
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14281
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.525
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    6.850
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    3.870
_exptl_crystal_description       fragment
_exptl_crystal_F_000             431
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     21
_refine_ls_number_reflns         260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0158P)^2^+0.1412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0330
_refine_ls_wR_factor_ref         0.0333
_reflns_number_gt                246
_reflns_number_total             260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4153sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        391.20(4)
_cod_database_code               1564724
_cod_database_fobs_code          1564724
_shelx_hkl_checksum              26419
_shelx_res_checksum              45624