Fragmentation of the Fluorite Type in Fe8Al17.4Si7.6: Structural Complexity in Intermetallics Dictated by the 18 Electron Rule
Rie T. Fredrickson; Daniel C. Fredrickson; Inorganic Chemistry 51 (2012) 10341–10349; doi:10.1021/ic3015089

data_4330511
_publ_contact_author_address
; 
Department of Chemistry
University of Wisconsin-Madison
1101 University Avenue
Madison, WI  53706
;
_publ_contact_author_email       danny@chem.wisc.edu
_publ_contact_author_name        'Daniel C. Fredrickson'
_publ_section_title
;
 Fragmentation of the Fluorite Type in Fe8Al17.4Si7.6: Structural
 Complexity in Intermetallics Dictated by the 18 Electron Rule
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10341
_journal_page_last               10349
_journal_paper_doi               10.1021/ic3015089
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Al17.397 Fe8 Si7.603'
_chemical_formula_weight         1129.7
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'Jana2006 Version : 01/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 94.841(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5743(2)
_cell_length_b                   15.2402(3)
_cell_length_c                   14.1749(3)
_cell_measurement_reflns_used    5515
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.9008
_cell_measurement_theta_min      3.5755
_cell_volume                     1845.68(7)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
;
_computing_molecular_graphics    unknown
_computing_structure_solution    unknown
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.0943
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.9
_diffrn_measurement_details
;
  1 omega   54.00   98.10   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4768  179.0000  150.0000 147

  2 omega  -86.00   10.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6487  -77.0000 -120.0000 320

  3 omega   34.00  100.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4768  179.0000  -30.0000 220

  4 omega  -52.00   53.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4768  -77.0000  150.0000 350

  5 omega  -52.00   53.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       20.4768  -77.0000    0.0000 350

  6 omega  -94.00   11.00   0.3000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -21.6487  -77.0000   90.0000 350

;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0283755000
_diffrn_orient_matrix_UB_12      -0.0423788000
_diffrn_orient_matrix_UB_13      0.0130758000
_diffrn_orient_matrix_UB_21      -0.0226206000
_diffrn_orient_matrix_UB_22      -0.0154906000
_diffrn_orient_matrix_UB_23      -0.0463306000
_diffrn_orient_matrix_UB_31      0.0746619000
_diffrn_orient_matrix_UB_32      0.0114012000
_diffrn_orient_matrix_UB_33      -0.0143137000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) x-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17769
_diffrn_reflns_theta_full        27.7
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         3.58
_exptl_absorpt_coefficient_mu    7.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    4.0643
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2162
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.02
_refine_diff_density_min         -1.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.67
_refine_ls_goodness_of_fit_ref   1.23
_refine_ls_number_constraints    18
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.0116
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000049I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0421
_reflns_number_gt                2362
_reflns_number_total             4454
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ic3015089_si_002.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               4330511