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_7229623
_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            'Au11.41 Gd2 Sb3.59'
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_space_group_name_Hall           '-I 4 2'
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_symmetry_space_group_name_Hall  '-I 4 2'
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_cell_length_b                   7.330(9)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.063
_cell_measurement_theta_min      3.931
_cell_volume                     757.8(16)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2233
_diffrn_reflns_point_group_measured_fraction_full 0.987
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.063
_diffrn_reflns_theta_min         3.931
_exptl_absorpt_coefficient_mu    124.863
_exptl_absorpt_correction_T_max  0.08
_exptl_absorpt_correction_T_min  0.02
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_density_diffrn    13.146
_exptl_crystal_description       'irregular fragment'
_exptl_crystal_F_000             2425
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.943
_refine_diff_density_min         -5.830
_refine_diff_density_rms         1.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         378
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_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0741
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                265
_reflns_number_total             378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01865g1.cif
_cod_data_source_block           k22
_cod_depositor_comments
'Adding full bibliography for 7229622--7229625.cif.'
_cod_original_cell_volume        758(2)
_cod_database_code               7229623
_shelx_shelxl_version_number     2014/7
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