Experimental and theoretical investigations of the polar intermetallics SrPt3Al2 and Sr2Pd2Al
Stegemann, Frank; Benndorf, Christopher; Touzani, Rachid St.; Fokwa, Boniface P.T.; Janka, Oliver; Journal of Solid State Chemistry 242 (2016) 143–150; doi:10.1016/j.jssc.2016.07.019

data_1561387
_publ_section_title
;
 Experimental and theoretical investigations of the polar intermetallics
 SrPt3Al2 and Sr2Pd2Al
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              143
_journal_page_last               150
_journal_paper_doi               10.1016/j.jssc.2016.07.019
_journal_volume                  242
_journal_year                    2016
_chemical_absolute_configuration .
_chemical_formula_sum            'Al2 Pt3 Sr'
_chemical_formula_weight         726.8
_space_group_IT_number           191
_space_group_name_Hall           '-P 6 2'
_space_group_name_H-M_alt        'P 6/m m m'
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      191
_symmetry_space_group_name_Hall  '-P 6 2'
_symmetry_space_group_name_H-M   'P 6/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   5.6629(3)
_cell_length_b                   5.6629(3)
_cell_length_c                   3.8939(3)
_cell_measurement_temperature    293
_cell_volume                     108.142(12)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'IPDS Stoe'
_diffrn_measurement_method       '??integration method??'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_unetI/netI     0.0043
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            3238
_diffrn_reflns_theta_full        34.59
_diffrn_reflns_theta_max         34.59
_diffrn_reflns_theta_min         4.16
_exptl_absorpt_coefficient_mu    109.17
_exptl_absorpt_correction_T_max  0.5358
_exptl_absorpt_correction_T_min  0.2751
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    11.1605
_exptl_crystal_description       block
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.45
_refine_diff_density_min         -2.89
_refine_ls_extinction_coef       2070(80)
_refine_ls_extinction_method
'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.36
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_number_constraints    0
_refine_ls_number_parameters     9
_refine_ls_number_reflns         121
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0085
_refine_ls_R_factor_gt           0.0085
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.000144I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0202
_refine_ls_wR_factor_ref         0.0202
_reflns_number_gt                121
_reflns_number_total             121
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            JSSC-2016-242-143.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

data item '_exptl_absorpt_correction_type' value 'Gaussian' was
changed to 'gaussian' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 6;-2'
_cod_original_formula_sum        'Al2 Pt3 Sr1'
_cod_database_code               1561387