The crystal structure of quaternary (Sn,Pb,Bi)Pt.
Rössner, Leonard; Prots, Yurii; Grin, Yuri; Armbrüster, Marc; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 129–131; doi:10.1107/S2056989023000956

data_2312075
_publ_section_title
;
 The crystal structure of quaternary (Sn,Pb,Bi)Pt.
;
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              129
_journal_page_last               131
_journal_paper_doi               10.1107/S2056989023000956
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '(Sn, Pb, Bi) Pt'
_chemical_formula_moiety         'Bi0.31 Pb0.54 Pt1 Sn0.15'
_chemical_formula_sum            'Bi0.31 Pb0.54 Pt Sn0.15'
_chemical_formula_weight         389.32
_chemical_name_systematic
;
(Tin, lead, bismuth) platinum
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   4.2280(10)
_cell_length_b                   4.2280(10)
_cell_length_c                   5.481(2)
_cell_measurement_reflns_used    924
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.0
_cell_measurement_theta_min      9.30
_cell_volume                     84.85(4)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2018)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SIR-2014</i> (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Rigaku AFC7 four-circle diffractometer'
_diffrn_measurement_method       'profile data from \f-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710730
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.021
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1549
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         39.77
_diffrn_reflns_theta_min         5.56
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           34.0000
_diffrn_source_power             1.7000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    169.4
_exptl_absorpt_correction_T_max  0.081
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(Blessing, 1995)
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    15.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular shaped'
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.082
_refine_diff_density_min         -1.43
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         123
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.507
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0120P)^2^+0.2655P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                120
_reflns_number_total             123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5665sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2312075.cif.'
_cod_original_cell_volume        84.84(5)
_cod_original_formula_sum        'Bi0.31 Pb0.54 Pt1 Sn0.15'
_cod_database_code               2312075
_shelx_hkl_checksum              67032