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_1561802
_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 Sm'
_chemical_formula_weight         765.28
_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                   4.599(3)
_cell_length_b                   4.599(3)
_cell_length_c                   9.747(8)
_cell_measurement_reflns_used    91
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      6.10
_cell_volume                     206.2(3)
_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      301(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.965
_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  0.1034
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1462
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.678
_diffrn_reflns_theta_min         4.901
_exptl_absorpt_coefficient_mu    134.371
_exptl_absorpt_correction_T_max  0.5479
_exptl_absorpt_correction_T_min  0.0790
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Metallic
_exptl_crystal_density_diffrn    12.329
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.009
_refine_diff_density_max         5.711
_refine_diff_density_min         -4.605
_refine_diff_density_rms         1.198
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     11
_refine_ls_number_reflns         175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0645P)^2^+0.8180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1350
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                126
_reflns_number_total             175
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-230-318.cif
_cod_data_source_block           mo_Liz405_0m
_cod_depositor_comments
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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        206.1(3)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1561802
_shelxl_version_number           2013-4
_shelx_res_checksum              95545
_shelx_hkl_checksum              35028