Bringing order to large-scale disordered complex metal alloys: Gd2Au15−xSbxand BaAuxGa12−x
Celania, Chris; Smetana, Volodymyr; Mudring, Anja-Verena; CrystEngComm 20 (2018) 348–; doi:10.1039/C7CE01865G

data_7229624
_publ_section_title
;
 Bringing order to large-scale disordered complex metal alloys:
 Gd2Au15&#x2212;xSbxand BaAuxGa12&#x2212;x
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              348
_journal_paper_doi               10.1039/C7CE01865G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'Au11.98 Gd2 Sb3.02'
_chemical_formula_weight         3042.29
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.3070(6)
_cell_length_b                   7.307(9)
_cell_length_c                   14.0497(14)
_cell_measurement_reflns_used    2749
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.419
_cell_measurement_theta_min      2.900
_cell_volume                     750.1(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1283
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2749
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.419
_diffrn_reflns_theta_min         2.900
_exptl_absorpt_coefficient_mu    130.680
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    13.469
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2457
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.908
_refine_diff_density_min         -4.951
_refine_diff_density_rms         0.931
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0576P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                232
_reflns_number_total             312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01865g1.cif
_cod_data_source_block           GdAuSb6131_0m
_cod_depositor_comments
'Adding full bibliography for 7229622--7229625.cif.'
_cod_original_cell_volume        750.15(14)
_cod_database_code               7229624
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              74545
_shelx_hkl_checksum              61976