Caesium diuranium hexatelluride
Mesbah, Adel; Ibers, James A.; Acta Crystallographica Section E 68 (2012) i76–; doi:10.1107/S1600536812038512

data_2236088
_publ_section_title
;
 Caesium diuranium hexatelluride
;
_journal_coeditor_code           BR2209
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i76
_journal_paper_doi               10.1107/S1600536812038512
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Cs U2 Te6'
_chemical_formula_structural     'Cs U2 Te6'
_chemical_formula_sum            'Cs Te6 U2'
_chemical_formula_weight         1374.57
_chemical_name_systematic
;
Caesium diuranium hexatelluride
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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            2
_cell_length_a                   4.2129(2)
_cell_length_b                   25.6317(11)
_cell_length_c                   6.0385(2)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60.905
_cell_measurement_theta_min      6.358
_cell_volume                     652.06(5)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>b</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>b</i>)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5645
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         3.18
_exptl_absorpt_coefficient_mu    40.653
_exptl_absorpt_correction_T_max  0.4823
_exptl_absorpt_correction_T_min  0.0432
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face-indexed (SADABS; Sheldrick, 2008<i>a</i>)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.001
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' needle'
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.891
_refine_diff_density_min         -1.873
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.222
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0216
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc [1.00000]/[\s^2^(Fo^2^)+(0.0298Fo^2^)^2^]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                574
_reflns_number_total             611
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2209.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      ' C m c m'
_cod_original_formula_sum        'Cs U2 Te6'
_cod_database_code               2236088
_cod_database_fobs_code          2236088