Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase REFe4Al9Si6(RE = Tb, Er)
Sieve, Bradley; Gray, Danielle L.; Henning, Robert; Bakas, Thomas; Schultz, Arthur J.; Kanatzidis, Mercouri G.; Chemistry of Materials 20 (2008) 6107–; doi:10.1021/cm801554d

data_4001254
_publ_section_title
;
 Al Flux Synthesis of the Oxidation-Resistant Quaternary Phase
 REFe4Al9Si6(RE = Tb, Er)
;
_journal_issue                   19
_journal_name_full               'Chemistry of Materials'
_journal_page_first              6107
_journal_paper_doi               10.1021/cm801554d
_journal_volume                  20
_journal_year                    2008
_chemical_formula_moiety         'Al9 Fe4 Si6 Tb1'
_chemical_formula_sum            'Al9 Fe4 Si6 Tb'
_chemical_formula_weight         793.69
_chemical_name_common            tbfe4al9si6
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           137
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4ac 2a'
_symmetry_space_group_name_H-M   'P 42/n m c :2'
_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                   8.7184(11)
_cell_length_b                   8.7184(11)
_cell_length_c                   15.171(3)
_cell_measurement_reflns_used    200
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.69
_cell_volume                     1153.2(3)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        'SAINT PLUS'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXTL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens Platform CCD'
_diffrn_measurement_method       /w
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10686
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    12.238
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1480.0
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.685
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       0.0052(2)
_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   1.273
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.273
_refine_ls_R_factor_all          0.0219
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+2.2953P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0505
_refine_ls_wR_factor_ref         0.0510
_reflns_number_gt                771
_reflns_number_total             812
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801554d_si_001.cif
_cod_data_source_block           tbfe4al9si6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 42/n m c'
_cod_original_formula_sum        'Al9 Fe4 Si6 Tb1'
_cod_database_code               4001254