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_1563572
_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            'Pt3 Sc2 Si2'
_chemical_formula_weight         731.37
_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_space_group_name_H-M   'P b a m'
_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                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3488(2)
_cell_length_b                   8.6803(2)
_cell_length_c                   4.0324(2)
_cell_measurement_temperature    298(2)
_cell_volume                     222.224(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1013
_diffrn_reflns_theta_full        36.30
_diffrn_reflns_theta_max         36.30
_diffrn_reflns_theta_min         3.98
_exptl_absorpt_coefficient_mu    97.325
_exptl_absorpt_correction_T_max  0.2463
_exptl_absorpt_correction_T_min  0.0849
_exptl_crystal_density_diffrn    10.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         9.135
_refine_diff_density_min         -8.309
_refine_diff_density_rms         1.209
_refine_ls_extinction_coef       0.0300(19)
_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   1.135
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     24
_refine_ls_number_reflns         600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0960
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                560
_reflns_number_total             600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-1278.cif
_cod_data_source_block           sc2pt3si2
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               1563572