#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/31/2203140.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2203140
loop_
_publ_author_name
'Tursina, Anna I.'
'Gribanov, Alexandr V.'
'Noël, Henri'
'Rogl, Peter'
'Seropegin, Yuri D.'
_publ_section_title
;
 Er₃₆Pt~102{-~x}Si₃₂ (x = 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 (Parthé, 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+0.001xFc²λ³/sin(2θ)]^-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/[σ²(Fo²)+(0.0717P)²+50.7015P] where P = (Fo²+2Fc²)/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>2σ(I)
_cod_data_source_file            br6132.cif
_cod_data_source_block           I
_cod_database_code               2203140
_cod_database_fobs_code          2203140
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'y, x, -z'
'y+1/2, -x+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-y, -x, -z'
'-x, -y, -z'
'-x-1/2, y-1/2, z-1/2'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-y, -x, z'
'-y-1/2, x-1/2, -z-1/2'
'y-1/2, -x-1/2, -z-1/2'
'y, x, z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Si1 0.0548(7) 0.0698(7) 0.2876(14) 0.039(4) Uani d P 0.50 Si
Pt1 0.06033(2) 0.40515(2) 0.25012(4) 0.01413(11) Uani d . 1 Pt
Pt2 0.07103(3) 0.19432(3) 0.23704(6) 0.02261(12) Uani d . 1 Pt
Si2 0.20443(19) 0.4993(2) 0.2519(4) 0.0151(6) Uani d . 1 Si
Pt3 0.21521(2) 0.37109(2) 0.25191(5) 0.01442(10) Uani d . 1 Pt
Pt4 0.42114(5) 0.43737(5) 0.25608(9) 0.0180(3) Uani d P 0.50 Pt
Pt5 0.21672(3) 0.21672(3) 0.23891(8) 0.01692(13) Uani d S 1 Pt
Si3 0.33947(19) 0.33947(19) 0.2517(5) 0.0159(8) Uani d S 1 Si
Pt6 0.04252(3) 0.64964(3) 0.0000 0.01433(12) Uani d S 1 Pt
Er1 0.04439(4) 0.81581(4) 0.0000 0.02062(15) Uani d S 1 Er
Er2 0.12539(4) 0.30500(4) 0.0000 0.01736(14) Uani d S 1 Er
Pt7 0.15219(3) 0.46127(3) 0.0000 0.01493(12) Uani d S 1 Pt
Er3 0.20710(4) 0.62733(4) 0.0000 0.01616(14) Uani d S 1 Er
Er4 0.32113(4) 0.46024(4) 0.0000 0.01721(14) Uani d S 1 Er
Pt8 0.21127(3) 0.78873(3) 0.0000 0.01371(15) Uani d S 1 Pt
Pt9 0.37300(4) 0.62700(4) 0.0000 0.02164(19) Uani d S 1 Pt
Pt10 0.49036(7) 0.50964(7) 0.0000 0.0209(5) Uani d SP 0.50 Pt
Pt11 0.0314(2) 0.0314(2) 0.0000 0.0113(12) Uani d SP 0.191(7) Pt
Pt12 0.05922(11) 0.05922(11) 0.0000 0.0381(6) Uani d SP 0.809(7) Pt
Pt13 0.14128(15) 0.14128(15) 0.0000 0.0260(9) Uani d SP 0.347(6) Pt
Pt14 0.29291(3) 0.29291(3) 0.0000 0.01493(15) Uani d S 1 Pt
Er5 0.0000 0.5000 0.0000 0.01368(17) Uani d S 1 Er
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Si1 Si1 Pt4 16 15_566 138.6(3) no
Si1 Si1 Pt10 16 10_656 84.9(4) no
Pt4 Si1 Pt10 15_566 10_656 78.0(4) no
Si1 Si1 Pt12 16 . 85.2(4) no
Pt4 Si1 Pt12 15_566 . 83.2(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 Si1 16 0.40(3) no
Si1 Pt4 15_566 2.227(13) ?
Si1 Pt10 10_656 2.232(13) ?
Si1 Pt12 . 2.360(12) ?
Si1 Pt2 . 2.382(13) ?
Si1 Pt9 10_656 2.444(9) ?
Si1 Pt11 . 2.495(11) ?
Si1 Pt4 2_455 2.524(12) ?
Si1 Pt4 4_545 2.538(14) ?
Si1 Pt10 2_455 2.580(12) ?
Si1 Pt2 16 2.639(13) ?
Si1 Pt4 14_656 2.802(13) ?
Pt1 Si2 15_566 2.342(4) ?
Pt1 Pt6 6_455 2.8120(6) ?
Pt1 Pt7 . 2.8669(6) ?
Pt1 Er5 6_455 2.9286(4) ?
Pt1 Er5 . 2.9300(4) ?
Pt1 Pt7 6_455 2.9562(6) ?
Pt1 Pt3 . 2.9612(6) ?
Pt1 Pt1 15_566 2.9683(6) ?
Pt1 Pt1 14_666 2.9684(6) ?
Pt1 Pt6 9_565 2.9856(6) ?
Pt1 Er2 . 3.0252(7) ?
Pt1 Er3 6_455 3.1827(7) ?
Pt2 Si2 15_566 2.319(4) ?
Pt2 Pt13 . 2.5407(6) ?
Pt2 Si1 16 2.639(13) ?
Pt2 Pt9 10_656 2.7003(5) ?
Pt2 Pt5 . 2.7524(8) ?
Pt2 Er1 9_565 2.9041(8) ?
Pt2 Er4 6_455 2.9971(7) ?
Pt2 Er2 . 3.0091(8) ?
Pt2 Er3 6_455 3.0187(7) ?
Pt2 Pt12 . 3.1885(19) ?
Si2 Pt2 14_666 2.319(4) ?
Si2 Pt1 14_666 2.342(4) ?
Si2 Pt7 . 2.386(3) ?
Si2 Pt6 6_455 2.401(3) ?
Si2 Pt3 . 2.402(4) ?
Si2 Er1 6_455 3.017(3) ?
Si2 Er4 . 3.085(3) ?
Si2 Er2 14_666 3.113(3) ?
Si2 Er3 . 3.156(4) ?
Pt3 Si3 . 2.394(3) ?
Pt3 Pt6 6_455 2.8658(6) ?
Pt3 Pt5 . 2.8845(7) ?
Pt3 Pt8 10_656 2.8916(4) ?
Pt3 Pt7 . 2.9085(6) ?
Pt3 Pt14 . 2.9112(4) ?
Pt3 Er2 . 2.9283(6) ?
Pt3 Er3 6_455 2.9893(6) ?
Pt3 Er1 6_455 3.1829(8) ?
Pt3 Er4 . 3.3048(8) ?
Pt4 Pt4 16 0.429(2) no
Pt4 Si1 14_666 2.227(13) ?
Pt4 Si3 . 2.381(5) ?
Pt4 Si1 2 2.524(12) ?
Pt4 Si1 4 2.538(14) ?
Pt4 Si1 15_666 2.802(13) ?
Pt4 Pt11 10_666 2.8007(15) ?
Pt4 Pt10 . 2.8058(8) ?
Pt4 Er1 6_455 2.8211(10) ?
Pt4 Er4 . 2.8373(10) ?
Pt4 Pt10 9_665 2.8444(9) ?
Pt4 Pt11 2 2.925(2) ?
Pt5 Pt2 16 2.7524(8) ?
Pt5 Pt13 . 2.790(3) ?
Pt5 Pt14 . 2.8036(9) ?
Pt5 Pt8 10_656 2.8583(8) ?
Pt5 Pt3 16 2.8845(7) ?
Pt5 Er3 6_455 3.0600(7) ?
Pt5 Er3 10_656 3.0600(7) ?
Pt5 Er2 5 3.0722(7) ?
Pt5 Er2 . 3.0722(7) ?
Pt5 Pt9 10_656 3.1886(11) ?
Si3 Pt4 16 2.381(5) ?
Si3 Pt3 16 2.394(3) ?
Si3 Pt14 . 2.397(4) ?
Si3 Pt8 10_656 2.432(4) ?
Si3 Er1 6_455 3.003(3) ?
Si3 Er1 10_656 3.003(3) ?
Si3 Er4 . 3.072(4) ?
Si3 Er4 5 3.072(4) ?
Pt6 Si2 14_666 2.401(3) ?
Pt6 Si2 7_554 2.401(3) ?
Pt6 Pt1 7_554 2.8120(6) ?
Pt6 Pt1 14_666 2.8120(6) ?
Pt6 Pt3 14_666 2.8658(6) ?
Pt6 Pt3 7_554 2.8658(6) ?
Pt6 Er5 . 2.9047(6) ?
Pt6 Pt1 9_565 2.9856(6) ?
Pt6 Pt1 3_565 2.9856(6) ?
Pt6 Er3 . 3.1012(9) ?
Pt6 Er1 . 3.1030(10) ?
Pt6 Er2 9_565 3.2476(10) ?
Er1 Pt4 14_666 2.8211(10) ?
Er1 Pt4 7_554 2.8211(10) ?
Er1 Pt2 9_565 2.9041(8) ?
Er1 Pt2 3_565 2.9041(8) ?
Er1 Si3 4 3.003(3) ?
Er1 Si3 10_665 3.003(3) ?
Er1 Si2 7_554 3.017(3) ?
Er1 Si2 14_666 3.017(3) ?
Er1 Pt12 9_565 3.0311(9) ?
Er1 Pt4 4 3.0889(11) ?
Er1 Pt4 10_665 3.0889(11) ?
Er2 Pt3 11 2.9283(6) ?
Er2 Pt7 . 2.9605(9) ?
Er2 Pt2 11 3.0091(8) ?
Er2 Pt1 11 3.0252(7) ?
Er2 Pt13 . 3.072(3) ?
Er2 Pt5 11 3.0722(7) ?
Er2 Si2 6_454 3.113(3) ?
Er2 Si2 15_566 3.113(3) ?
Pt7 Si2 11 2.386(3) ?
Pt7 Pt1 11 2.8669(6) ?
Pt7 Pt3 11 2.9085(6) ?
Pt7 Er5 . 2.9323(6) ?
Pt7 Pt1 14_666 2.9562(6) ?
Pt7 Pt1 7_554 2.9562(6) ?
Pt7 Er4 . 3.1547(10) ?
Pt7 Er3 . 3.2658(10) ?
Er3 Pt3 14_666 2.9893(6) ?
Er3 Pt3 7_554 2.9893(6) ?
Er3 Pt8 . 3.0148(9) ?
Er3 Pt2 7_554 3.0187(7) ?
Er3 Pt2 14_666 3.0187(7) ?
Er3 Pt5 4 3.0600(7) ?
Er3 Pt5 10_665 3.0600(7) ?
Er3 Pt9 . 3.0978(11) ?
Er3 Si2 11 3.156(4) ?
Er3 Pt1 7_554 3.1827(7) ?
Er4 Pt4 11 2.8373(10) ?
Er4 Pt2 14_666 2.9971(7) ?
Er4 Pt2 7_554 2.9971(7) ?
Er4 Si3 11 3.072(4) ?
Er4 Si2 11 3.085(3) ?
Er4 Pt4 16 3.1023(10) ?
Er4 Pt4 5 3.1023(10) ?
Er4 Pt14 . 3.1686(10) ?
Pt8 Si3 4 2.432(4) ?
Pt8 Si3 10_665 2.432(4) ?
Pt8 Pt5 4 2.8583(8) ?
Pt8 Pt5 10_665 2.8583(8) ?
Pt8 Pt3 7_554 2.8916(4) ?
Pt8 Pt3 4 2.8916(4) ?
Pt8 Pt3 10_665 2.8916(4) ?
Pt8 Pt3 14_666 2.8916(4) ?
Pt8 Er3 13_665 3.0148(9) ?
Pt8 Er1 13_665 3.1568(10) ?
Pt9 Si1 7_554 2.444(9) ?
Pt9 Si1 14_666 2.444(9) ?
Pt9 Si1 10_665 2.444(9) ?
Pt9 Si1 4 2.444(9) ?
Pt9 Pt2 7_554 2.7003(5) ?
Pt9 Pt2 4 2.7003(5) ?
Pt9 Pt2 10_665 2.7003(5) ?
Pt9 Pt2 14_666 2.7003(5) ?
Pt9 Er3 13_665 3.0977(11) ?
Pt9 Pt10 . 3.099(2) ?
Pt9 Pt5 4 3.1886(11) ?
Pt10 Pt10 9_665 0.509(4) no
Pt10 Si1 4 2.232(13) ?
Pt10 Si1 7_554 2.232(13) ?
Pt10 Si1 14_666 2.232(13) ?
Pt10 Si1 10_665 2.232(13) ?
Pt10 Si1 12_665 2.580(12) ?
Pt10 Si1 2 2.580(12) ?
Pt10 Si1 15_666 2.580(12) ?
Pt10 Si1 6_554 2.580(12) ?
Pt10 Pt4 11 2.8058(8) ?
Pt10 Pt4 13_665 2.8058(8) ?
Pt10 Pt4 8_665 2.8058(8) ?
Pt11 Pt12 . 0.733(4) no
Pt11 Pt11 9 1.660(11) ?
Pt11 Pt12 9 2.394(8) ?
Pt11 Si1 16 2.495(11) ?
Pt11 Si1 5 2.495(11) ?
Pt11 Si1 11 2.495(11) ?
Pt11 Pt4 10_655 2.8007(15) ?
Pt11 Pt4 4_545 2.8007(15) ?
Pt11 Pt4 6_454 2.8007(15) ?
Pt11 Pt4 15_566 2.8007(15) ?
Pt11 Pt13 . 2.900(7) ?
Pt12 Pt13 . 2.167(5) ?
Pt12 Si1 16 2.360(12) ?
Pt12 Si1 5 2.360(12) ?
Pt12 Si1 11 2.360(12) ?
Pt12 Pt11 9 2.394(8) ?
Pt12 Er1 13_655 3.0311(9) ?
Pt12 Er1 9_565 3.0311(9) ?
Pt12 Pt4 10_655 3.0472(16) ?
Pt12 Pt4 6_454 3.0472(16) ?
Pt12 Pt4 4_545 3.0472(16) ?
Pt13 Pt2 5 2.5407(6) ?
Pt13 Pt2 11 2.5407(6) ?
Pt13 Pt2 16 2.5407(6) ?
Pt13 Pt5 11 2.790(3) ?
Pt13 Er2 5 3.072(3) ?
Pt13 Er1 9_565 3.558(2) ?
Pt13 Er1 13_655 3.558(2) ?
Pt14 Si3 11 2.397(4) ?
Pt14 Pt5 11 2.8036(9) ?
Pt14 Pt3 16 2.9112(4) ?
Pt14 Pt3 11 2.9112(4) ?
Pt14 Pt3 5 2.9112(4) ?
Pt14 Er2 5 3.1361(10) ?
Pt14 Er4 5 3.1686(10) ?
Er5 Pt6 9_565 2.9047(6) ?
Er5 Pt1 14_666 2.9286(4) ?
Er5 Pt1 15_566 2.9286(4) ?
Er5 Pt1 6_454 2.9286(4) ?
Er5 Pt1 7_554 2.9286(4) ?
Er5 Pt1 11 2.9300(4) ?
Er5 Pt1 3_565 2.9300(4) ?
Er5 Pt1 9_565 2.9300(4) ?
Er5 Pt7 9_565 2.9323(6) ?
