Synthesis, structure, and electrical resistivity of Cs3U18Se38
Oh, George N.; Ibers, James A.; Journal of Solid State Chemistry 192 (2012) 81–86; doi:10.1016/j.jssc.2012.02.035

data_1562949
_publ_section_title
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 Synthesis, structure, and electrical resistivity of Cs3U18Se38
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_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              81
_journal_page_last               86
_journal_paper_doi               10.1016/j.jssc.2012.02.035
_journal_volume                  192
_journal_year                    2012
_chemical_formula_sum            'Cs1.5 Se19 U9'
_chemical_formula_weight         3841.88
_chemical_name_systematic
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Tricaesium octadecauranium octatricontaselenide 
;
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3325(3)
_cell_length_b                   15.3325(3)
_cell_length_c                   26.7223(6)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    99(2)
_cell_measurement_theta_max      28.506
_cell_measurement_theta_min      2.657
_cell_volume                     6282.0(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXL (Sheldrick, 2008a)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008a)'
_diffrn_ambient_temperature      99(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35734
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.68
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    69.947
_exptl_absorpt_correction_T_max  0.0713
_exptl_absorpt_correction_T_min  0.0220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12452
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.131
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.312
_refine_ls_extinction_coef       0.000022(2)
_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   1.204
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_reflns         2123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
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calc w=1/[\s^2^(Fo^2^)+(0.0138Fo^2^)^2^]  
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_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                1934
_reflns_number_total             2123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-193-81.cif
_cod_data_source_block           csuse
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' 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 '_symmetry_cell_setting' value 'Tetragonal' was changed to
'tetragonal' 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.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
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_cod_original_sg_symbol_H-M      I4/mcm
_cod_original_formula_sum        'Cs1.50 Se19 U9'
_cod_database_code               1562949