Investigation of Fe incorporation in LnCr2Al20 (Ln = La, Gd, Yb) with 57Fe Mössbauer and Single Crystal X-ray Diffraction
LaRico J. Treadwell; Jacob D. McAlpin; Devin C. Schmitt; Michael J. Kangas; Moulay T. Sougrati; Neel Haldolaarachchige; David P. Young; Jean-Claude Jumas; Julia Y. Chan; Inorganic Chemistry 52 (2013) 5055–5062; doi:10.1021/ic302805n

data_4334630
_publ_section_title
;
 Investigation of Fe incorporation in LnCr2Al20 (Ln = La, Gd, Yb) with
 57Fe M\"ossbauer and Single Crystal X-ray Diffraction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5055
_journal_page_last               5062
_journal_paper_doi               10.1021/ic302805n
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Al20 Cr2 La'
_chemical_formula_sum            'Al20 Cr2 La'
_chemical_formula_weight         782.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           227
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4vw 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 m :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-12-18 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.552(8)
_cell_length_b                   14.552(8)
_cell_length_c                   14.552(8)
_cell_measurement_temperature    293(2)
_cell_volume                     3082(3)
_computing_cell_refinement       'Denzo and Scalepack (Otwinski & Minor 1997)'
_computing_data_collection       'Collect (Nonius 1999)'
_computing_data_reduction        'Denzo and Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Crystal Maker'
_computing_publication_material  Publcif
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'direct Methods, SIR 97'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0133
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            796
_diffrn_reflns_theta_full        30.93
_diffrn_reflns_theta_max         30.93
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    5.229
_exptl_absorpt_correction_T_max  0.1455
_exptl_absorpt_correction_T_min  0.1455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL scalepack (Otwinski & Minor, 1997)'
_exptl_crystal_colour            Silver
_exptl_crystal_density_diffrn    3.373
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.655
_refine_diff_density_min         -1.164
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.00030(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         272
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.380
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0291P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                260
_reflns_number_total             272
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic302805n_si_001_1.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'F d -3 m'
_cod_database_code               4334630