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_1561800
_publ_section_title
;
 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 Nd'
_chemical_formula_weight         759.17
_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                   4.602(2)
_cell_length_b                   4.602(2)
_cell_length_c                   9.859(4)
_cell_measurement_reflns_used    1432
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      6.06
_cell_volume                     208.80(15)
_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      100(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  0.1146
_diffrn_reflns_av_unetI/netI     0.0606
_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       -3
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1553
_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         28.281
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    131.029
_exptl_absorpt_correction_T_max  0.6809
_exptl_absorpt_correction_T_min  0.0656
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    12.074
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.012
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.006
_refine_diff_density_max         6.207
_refine_diff_density_min         -5.357
_refine_diff_density_rms         1.257
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0242P)^2^+1.5674P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                164
_reflns_number_total             190
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-230-318.cif
_cod_data_source_block           mo_Liz442_NdAuBi2_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

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        208.8(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1561800
_shelxl_version_number           2013-4
_shelx_res_checksum              65151
_shelx_hkl_checksum              58922