Crown and Bowl-Shaped Clusters of Uranyl Polyhedra
Ginger E. Sigmon; Brittany Weaver; Karrie-Ann Kubatko; Peter C. Burns; Inorganic Chemistry 48 (2009) 10907–10909; doi:10.1021/ic9020355

data_4303795
_publ_section_title
;
Crown and Bowl-Shaped Clusters of Uranyl Polyhedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10907
_journal_page_last               10909
_journal_paper_doi               10.1021/ic9020355
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'Cs4 Na8.88 O147 U17'
_chemical_formula_weight         7134.3
_chemical_name_systematic
;
 Cesium sodium uranyl peroxide hydroxide
;
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   20.5468(14)
_cell_length_b                   20.5468(14)
_cell_length_c                   40.710(3)
_cell_measurement_temperature    120(2)
_cell_volume                     17187(2)
_computing_cell_refinement       'SMART-NT v5.0'
_computing_data_collection       'SMART-NT v5.0'
_computing_data_reduction        'SMART-NT v5.0'
_computing_molecular_graphics    'CrystalMaker v2.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM with a SMART CCD detector'
_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  0.1897
_diffrn_reflns_av_sigmaI/netI    0.1600
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            143809
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    16.916
_exptl_absorpt_correction_T_max  0.327
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.757
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             12231
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.075
_refine_diff_density_max         5.282
_refine_diff_density_min         -4.362
_refine_diff_density_rms         0.446
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         10032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0656P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1650
_reflns_number_gt                5267
_reflns_number_total             10032
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020355_si_002_1.cif
_cod_data_source_block           u16
_cod_depositor_comments
;

2024-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cs8 Na17.76 O294 U34'
_cod_original_formula_weight         14268.6
_cod_original_formula_moiety         'Cs+, Na+, (UO2)2+, (O2)2-, (OH)-, (H2O)'
_cod_original_formula_units_Z            2
_cod_database_code               4303795