`Pd~20~Sn~13~' revisited: crystal structure of Pd~6.69~Sn~4.31~
Klein, Wilhelm; Jin, Hanpeng; Hlukhyy, Viktor; Fässler, Thomas F.; Acta Crystallographica Section E 71 (2015) 807–809; doi:10.1107/S2056989015011366

data_2240843
_publ_section_title
;
 `Pd~20~Sn~13~' revisited: crystal structure of Pd~6.69~Sn~4.31~
;
_journal_coeditor_code           WM5142
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              807
_journal_page_last               809
_journal_paper_doi               10.1107/S2056989015011366
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'Pd6.69 Sn4.31 '
_chemical_formula_sum            'Pd6.69 Sn4.31'
_chemical_formula_weight         1223.37
_chemical_name_systematic
;
Heptapalladium tetratin
;
_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_Hall           'P 32 2"'
_space_group_name_H-M_alt        'P 32 2 1'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.77574(17)
_cell_length_b                   8.77574(17)
_cell_length_c                   16.9004(4)
_cell_measurement_reflns_used    8247
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7009
_cell_measurement_theta_min      2.9306
_cell_volume                     1127.18(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Oxford Xcalibur 3'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.778
_diffrn_reflns_theta_min         2.939
_exptl_absorpt_coefficient_mu    29.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             3139
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.656
_refine_diff_density_min         -2.524
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 715 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       0.00066(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         2682
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+1.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                2001
_reflns_number_total             2682
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5142sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1127.18(5)
_cod_database_code               2240843
_shelx_hkl_checksum              57485
_shelx_res_checksum              82335
_cod_database_fobs_code 2240843