Competing Phases, Complex Structure, and Complementary Diffraction Studies of R3-δFeAl4-xMgxTt2Intermetallics (R = Y, Dy, Er, Yb; Tt = Si or Ge;x< 0.5)
Ma, Xiaowei; Whalen, Jeffrey B.; Cao, Huibo; Latturner, Susan E.; Chemistry of Materials 25 (2013) 3363–; doi:10.1021/cm401976s

data_4001817
_publ_section_title
;
 Competing Phases, Complex Structure, and Complementary Diffraction
 Studies of R3-\dFeAl4-xMgxTt2Intermetallics (R = Y, Dy, Er, Yb; Tt = Si
 or Ge;x&lt; 0.5)
;
_journal_issue                   16
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3363
_journal_paper_doi               10.1021/cm401976s
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'Al3.5 Er3 Fe Ge2 Mg0.5'
_chemical_formula_weight         809.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           127
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2ab'
_symmetry_space_group_name_H-M   'P 4/m b m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.562(4)
_cell_length_b                   13.562(4)
_cell_length_c                   4.1201(13)
_cell_measurement_temperature    298(2)
_cell_volume                     757.8(4)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0171
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            8148
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    42.879
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    7.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.262
_refine_ls_extinction_coef       0.00415(12)
_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   1.230
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.230
_refine_ls_R_factor_all          0.0156
_refine_ls_R_factor_gt           0.0152
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+1.7118P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0292
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                548
_reflns_number_total             557
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm401976s_si_002.cif
_cod_data_source_block           Er3FeAl4MgGe2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4/mbm
_cod_original_formula_sum        'Al3.50 Er3 Fe Ge2 Mg0.50'
_cod_database_code               4001817