Redetermination of iron dialuminide, FeAl~2~
Chumak, Ihor; Richter, Klaus W.; Ehrenberg, Helmut; Acta Crystallographica Section C 66 (2010) i87–i88; doi:10.1107/S0108270110033202

data_2017845
_publ_section_title
;
 Redetermination of iron dialuminide, FeAl~2~
;
_journal_coeditor_code           KU3029
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i87
_journal_page_last               i88
_journal_paper_doi               10.1107/S0108270110033202
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Fe6.41 Al12.59'
_chemical_formula_moiety         'Al12.59 Fe6.41'
_chemical_formula_sum            'Al12.59 Fe6.41'
_chemical_formula_weight         697.68
_chemical_name_systematic
;
Iron dialuminide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                87.930(9)
_cell_angle_beta                 74.396(9)
_cell_angle_gamma                83.062(9)
_cell_formula_units_Z            1
_cell_length_a                   4.8745(6)
_cell_length_b                   6.4545(8)
_cell_length_c                   8.7361(10)
_cell_measurement_reflns_used    700
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.38
_cell_measurement_theta_min      4.37
_cell_volume                     262.79(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Version 6.12; Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Version 6.12; Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Version 6.12; Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 25
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4139
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.23
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.610
_exptl_absorpt_correction_T_max  0.8252
_exptl_absorpt_correction_T_min  0.7151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             330.2
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.706
_refine_diff_density_min         -1.096
_refine_ls_extinction_coef       0.0061(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1560
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0951
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0545P)^2^+2.5050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1004
_reflns_number_total             1560
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3029.cif
_cod_data_source_block           I
_cod_original_cell_volume        262.79(5)
_cod_database_code               2017845
_cod_database_fobs_code          2017845