Cs~2~UPd~3~Se~6~
Oh, George N.; Ibers, James A.; Acta Crystallographica Section E 67 (2011) i9–; doi:10.1107/S1600536810053924

data_2229261
_publ_section_title
;
 Cs~2~UPd~3~Se~6~
;
_journal_coeditor_code           WM2437
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i9
_journal_paper_doi               10.1107/S1600536810053924
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Cs2 U Pd3 Se6'
_chemical_formula_sum            'Cs2 Pd3 Se6 U'
_chemical_formula_weight         1296.81
_chemical_name_systematic
;
Dicaesium uranium(IV) tripalladium(II) hexaselenide
;
_space_group_IT_number           69
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2 2'
_symmetry_space_group_name_H-M   'F m m 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            8
_cell_length_a                   10.1034(5)
_cell_length_b                   15.5046(8)
_cell_length_c                   17.5503(8)
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.228
_cell_measurement_theta_min      2.321
_cell_volume                     2749.2(2)
_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>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8099
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    36.665
_exptl_absorpt_correction_T_max  0.6885
_exptl_absorpt_correction_T_min  0.0485
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'(face indexed using SADABS; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal plate'
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.336
_refine_diff_density_min         -2.213
_refine_ls_extinction_coef       0.000083(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_refine_ls_goodness_of_fit_ref   1.464
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.464
_refine_ls_R_factor_all          0.0209
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0241P)^2^+0.0000sin\q/\l]
where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0545
_reflns_number_gt                921
_reflns_number_total             963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2437.cif
_cod_data_source_block           I
_cod_database_code               2229261
_cod_database_fobs_code          2229261