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_4001256
_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 Er Fe4 Si6'
_chemical_formula_sum            'Al9 Er Fe4 Si6'
_chemical_formula_weight         802.02
_chemical_name_common            ErFe4Al9Si6
_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                   8.6882(12)
_cell_length_b                   8.6882(12)
_cell_length_c                   15.115(3)
_cell_measurement_reflns_used    158
_cell_measurement_temperature    298
_cell_measurement_theta_max      31.08
_cell_measurement_theta_min      4.28
_cell_volume                     1141.0(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0469
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9141
_diffrn_reflns_theta_full        31.08
_diffrn_reflns_theta_max         31.08
_diffrn_reflns_theta_min         4.28
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    13.525
_exptl_absorpt_correction_T_max  0.105
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'faces indexed'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    4.669
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1492.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.943
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.00190(10)
_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   1.351
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         1001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.351
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0042P)^2^+17.631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                941
_reflns_number_total             996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm801554d_si_001.cif
_cod_data_source_block           ErFe4Al9Si6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_database_code               4001256