Er~36~Pt~102{-~<i>x</i>}Si~32~ (<i>x</i> = 2.6), a new structure type of a ternary intermetallic silicide
Tursina, Anna I.; Gribanov, Alexandr V.; Noël, Henri; Rogl, Peter; Seropegin, Yuri D.; Acta Crystallographica Section E 60 (2004) i8–i9; doi:10.1107/S1600536803029398

data_2203140
_publ_section_title
;
 Er~36~Pt~102{-~<i>x</i>}Si~32~ (<i>x</i> = 2.6), a new structure type
 of a ternary intermetallic silicide
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i8
_journal_page_last               i9
_journal_paper_doi               10.1107/S1600536803029398
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'Er36 Pt99.39 Si32'
_chemical_formula_sum            'Er36 Pt99.39 Si32'
_chemical_formula_weight         26308.84
_chemical_name_systematic
;
erbium platinum silidide
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   18.67230(10)
_cell_length_b                   18.67230(10)
_cell_length_c                   8.17340(10)
_cell_measurement_reflns_used    10500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.11
_cell_measurement_theta_min      2.40
_cell_volume                     2849.70(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1998)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and DIAMOND (Branderburg, 1998)'
_computing_publication_material  'SHELXL97 and STIDY (Parth\'e, 1993)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12063
_diffrn_reflns_theta_full        36.50
_diffrn_reflns_theta_max         36.50
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    147.869
_exptl_absorpt_correction_T_max  0.0400
_exptl_absorpt_correction_T_min  0.0085
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1998)'
_exptl_crystal_colour            metallic_dark_grey
_exptl_crystal_density_diffrn    15.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             10648.3
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.775
_refine_diff_density_min         -5.134
_refine_ls_extinction_coef       0.000061(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         3795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0717P)^2^+50.7015P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1285
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                3190
_reflns_number_total             3817
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6132.cif
_cod_data_source_block           I
_cod_database_code               2203140
_cod_database_fobs_code          2203140