Syntheses, Crystal Structures, Resistivity Studies, and Electronic Properties of Three New Barium Actinide Tellurides: BaThTe4, BaUTe4, and BaUTe6.
Prakash, Jai; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.; Inorganic chemistry  (2014) 141111074323002–; doi:10.1021/ic502246p

data_4341616
_publ_section_title
;
 Syntheses, Crystal Structures, Resistivity Studies, and Electronic
 Properties of Three New Barium Actinide Tellurides: BaThTe4, BaUTe4, and
 BaUTe6.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141111074323002
_journal_paper_doi               10.1021/ic502246p
_journal_year                    2014
_chemical_formula_sum            'Ba Te4 Th'
_chemical_formula_weight         879.78
_chemical_name_common            BaThTe4
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 91.54(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.460(2)
_cell_length_b                   6.3800(13)
_cell_length_c                   12.580(3)
_cell_measurement_reflns_used    4687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.48
_cell_measurement_theta_min      2.50
_cell_volume                     839.2(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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2012/1 (Sheldrick, 2012)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7423
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.549
_diffrn_reflns_theta_min         3.240
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    35.886
_exptl_absorpt_correction_T_max  0.19868
_exptl_absorpt_correction_T_min  0.10694
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (SADABS; Sheldrick, 2012/1)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.082
_exptl_crystal_size_mid          0.063
_exptl_crystal_size_min          0.048
_refine_diff_density_max         4.145
_refine_diff_density_min         -3.485
_refine_diff_density_rms         0.479
_refine_ls_extinction_coef       0.00062(9)
_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   1.678
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         1386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.678
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0217P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0744
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1346
_reflns_number_total             1386
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic502246p_si_001.cif
_cod_data_source_block           BaThTe4
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-22

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4341616
_shelxl_version_number           2014/6
_shelx_res_checksum              75014
_shelx_hkl_checksum              62027