Synthesis, crystal structure, resistivity, and electronic structure of the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2
Prakash, Jai; Mesbah, Adel; Lebègue, Sébastien; Malliakas, Christos D.; Ibers, James A.; Journal of Solid State Chemistry 230 (2015) 70–74; doi:10.1016/j.jssc.2015.06.033

data_1561739
_publ_section_title
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 Synthesis, crystal structure, resistivity, and electronic structure of
 the U(V) quaternary polyselenide Ba8PdU2Se12(Se2)2
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              70
_journal_page_last               74
_journal_paper_doi               10.1016/j.jssc.2015.06.033
_journal_volume                  230
_journal_year                    2015
_chemical_formula_sum            'Ba8 Pd Se16 U2'
_chemical_formula_weight         2944.54
_chemical_name_common            Ba8PdU2Se16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4900(19)
_cell_length_b                   12.240(2)
_cell_length_c                   13.780(3)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.72
_cell_volume                     1600.7(5)
_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 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0836
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24872
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.043
_diffrn_reflns_theta_min         2.606
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    38.474
_exptl_absorpt_correction_T_max  0.37996
_exptl_absorpt_correction_T_min  0.20215
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    6.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.037
_refine_diff_density_max         2.736
_refine_diff_density_min         -2.236
_refine_diff_density_rms         0.565
_refine_ls_extinction_coef       0.00163(8)
_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   1.330
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0202P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0677
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2300
_reflns_number_total             2430
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2015-230-70.cif
_cod_data_source_block           Ba8PdU2Se16
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_original_cell_volume        1600.7(6)
_cod_database_code               1561739
_shelxl_version_number           2014-1
_shelx_res_checksum              3212
_shelx_hkl_checksum              6216