Structure and magnetic properties of the REAuBi2 (RE=La‒Nd, Sm) phases
Seibel, Elizabeth M.; Xie, Weiwei; Gibson, Quinn D.; Cava, R.J.; Journal of Solid State Chemistry 230 (2015) 318–324; doi:10.1016/j.jssc.2015.07.013

data_1561801
_publ_section_title
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 Structure and magnetic properties of the REAuBi2 (RE=La--Nd, Sm) phases
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              318
_journal_page_last               324
_journal_paper_doi               10.1016/j.jssc.2015.07.013
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Au Bi2 Pr'
_chemical_formula_weight         755.84
_space_group_crystal_system      tetragonal
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.6206(3)
_cell_length_b                   4.6206(3)
_cell_length_c                   9.8624(6)
_cell_measurement_reflns_used    836
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      4.13
_cell_volume                     210.56(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1194
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1261
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    129.178
_exptl_absorpt_correction_T_max  0.4634
_exptl_absorpt_correction_T_min  0.0289
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    11.921
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.012
_refine_diff_density_max         5.694
_refine_diff_density_min         -3.230
_refine_diff_density_rms         0.746
_refine_ls_extinction_coef       0.0021(5)
_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   1.252
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0287P)^2^+3.8776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                178
_reflns_number_total             192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-230-318.cif
_cod_data_source_block           mo_Liz_newPr_0m
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Integration' was
changed to 'integration' 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_crystal_density_meas' value 'None' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        210.56(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Au1 Bi2 Pr1'
_cod_database_code               1561801
_shelxl_version_number           2013-4
_shelx_res_checksum              70333
_shelx_hkl_checksum              41187