X-ray structural study of intermetallic alloys RT2Si and RTSi2 (R=rare earth, T=noble metal)
Gribanov, Alexander; Grytsiv, Andriy; Rogl, Peter; Seropegin, Yurii; Giester, Gerald; Journal of Solid State Chemistry 183 (2010) 1278–1289; doi:10.1016/j.jssc.2010.03.038

data_1563568
_publ_section_title
;
 X-ray structural study of intermetallic alloys RT2Si and RTSi2 (R=rare
 earth, T=noble metal)
;
_journal_issue                   6
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1278
_journal_page_last               1289
_journal_paper_doi               10.1016/j.jssc.2010.03.038
_journal_volume                  183
_journal_year                    2010
_chemical_formula_sum            'Ce Ir2 Si'
_chemical_formula_weight         552.61
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a m d :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            8
_cell_length_a                   4.06980(10)
_cell_length_b                   4.06980(10)
_cell_length_c                   35.4085(10)
_cell_measurement_temperature    293(2)
_cell_volume                     586.48(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -57
_diffrn_reflns_number            1297
_diffrn_reflns_theta_full        36.19
_diffrn_reflns_theta_max         36.19
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    105.865
_exptl_absorpt_correction_T_max  0.1434
_exptl_absorpt_correction_T_min  0.1434
_exptl_crystal_density_diffrn    12.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         7.951
_refine_diff_density_min         -6.291
_refine_diff_density_rms         1.107
_refine_ls_extinction_coef       0.00113(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   1.903
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.903
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                351
_reflns_number_total             436
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1278.cif
_cod_data_source_block           ceir2si_2
_cod_original_sg_symbol_H-M      I41/amd
_cod_database_code               1563568