Superstructure in RE2-xFe4Si14-y(RE = Y, Gd–Lu) Characterized by Diffraction, Electron Microscopy, and Mössbauer Spectroscopy
Han, Mi-Kyung; Wu, Ya-Qiao; Kramer, Matthew; Vatovez, Benjamin; Grandjean, Fernande; Long, Gary J.; Miller, Gordon J.; Inorganic Chemistry 45 (2006) 10503–10519; doi:10.1021/ic061117c

data_4332948
_publ_section_title
;
 Superstructure in RE2-xFe4Si14-y(RE = Y, Gd--Lu) Characterized by
 Diffraction, Electron Microscopy, and M\"ossbauer Spectroscopy
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10503
_journal_page_last               10519
_journal_paper_doi               10.1021/ic061117c
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'Fe4 Si9.9 Yb1.2'
_chemical_formula_weight         709.14
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            1
_cell_length_a                   3.9493(6)
_cell_length_b                   3.9493(6)
_cell_length_c                   15.327(3)
_cell_measurement_temperature    293(2)
_cell_volume                     207.03(6)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            1557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    21.615
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    5.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.659
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       0.020(3)
_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   1.154
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0189
_refine_ls_R_factor_gt           0.0188
_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^)+(0.0260P)^2^+0.8675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0487
_refine_ls_wR_factor_ref         0.0487
_reflns_number_gt                125
_reflns_number_total             127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061117csup8.cif
_cod_data_source_block           p63mmc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6(3)/mmc
_cod_original_formula_sum        'Fe4 Si9.90 Yb1.20'
_cod_database_code               4332948