Electronic and structural properties of Y6Pt13X4, site occupancy variants of the Ba6Na16N subnitride (X = Al, Ga)
Salamakha, Leonid; Sologub, Oksana; Stöger, Berthold; Michor, Herwig; Bauer, Ernst; Rogl, Peter Franz; Mudry, Stepan; Dalton Transactions  (2023) –; doi:10.1039/D3DT00292F

data_7712749
_publ_section_title
;
 Electronic and structural properties of Y6Pt13X4, site occupancy variants
 of the Ba6Na16N subnitride (X = Al, Ga)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00292F
_journal_year                    2023
_chemical_formula_sum            'Al4 Pt13 Y6'
_chemical_formula_weight         3177.55
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      229
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2023-01-27T15:26:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2023-01-27 deposited with the CCDC.	2023-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4422(2)
_cell_length_b                   9.4422(2)
_cell_length_c                   9.4422(2)
_cell_measurement_reflns_used    9166
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.15
_cell_measurement_theta_min      3.05
_cell_measurement_wavelength     0.71073
_cell_volume                     841.82(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9166
_diffrn_reflns_theta_full        35.15
_diffrn_reflns_theta_max         35.15
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    128.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    12.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.449
_refine_diff_density_min         -1.948
_refine_diff_density_rms         0.249
_refine_ls_extinction_coef       0.000110(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         220
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0115
_refine_ls_R_factor_gt           0.0107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0055P)^2^+5.1668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0227
_refine_ls_wR_factor_ref         0.0228
_reflns_number_gt                211
_reflns_number_total             220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt00292f2.cif
_cod_data_source_block           yptal1_3
_cod_database_code               7712749