Effect of transition element doping on crystal structure of rare earth borosilicides REB44Si2
Berthebaud, D.; Sato, A.; Michiue, Y.; Mori, T.; Nomura, A.; Shishido, T.; Nakajima, K.; Journal of Solid State Chemistry 184 (2011) 1682–1687; doi:10.1016/j.jssc.2011.04.038

data_1563219
_publ_section_title
;
 Effect of transition element doping on crystal structure of rare earth
 borosilicides REB44Si2
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1682
_journal_page_last               1687
_journal_paper_doi               10.1016/j.jssc.2011.04.038
_journal_volume                  184
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'B41.2 Si1.42 Y1'
_chemical_formula_sum            'B41.2 Si1.42 Y'
_chemical_formula_weight         574.47
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      55
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.708
_cell_length_b                   17.674
_cell_length_c                   9.532
_cell_measurement_reflns_used    22101
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      1.68
_cell_measurement_wavelength     0.71073
_cell_volume                     2814.773
_computing_cell_refinement       'Bruker AXS SAINT PLUS 6.45'
_computing_data_collection       'Bruker AXS SMART for WNT/2000 5.625'
_computing_data_reduction        'Bruker AXS SAINT PLUS 6.45'
_computing_molecular_graphics    'Diamond 3 (Brandebourg, 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al, 2004)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.94
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            22101
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    4.267
_exptl_absorpt_correction_T_max  0.066980
_exptl_absorpt_correction_T_min  0.010044
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.711
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.335
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         3144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0596P)^2^+6.8640P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.106
_reflns_number_gt                2681
_reflns_number_total             3144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1682.cif
_cod_data_source_block           t191-1
_cod_original_cell_volume        2814.8
_cod_original_formula_sum        'B41.2 Si1.42 Y1'
_cod_database_code               1563219