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_4303797
_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            'Cs6.82 Na18 O212 U26'
_chemical_formula_weight         10901.84
_chemical_name_systematic
; 
 Cesium sodium uranyl peroxide hydroxide 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 124.978(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.369(6)
_cell_length_b                   19.760(6)
_cell_length_c                   32.864(7)
_cell_measurement_temperature    120(2)
_cell_volume                     10838(5)
_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  0.3080
_diffrn_reflns_av_sigmaI/netI    0.3192
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            93626
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    20.632
_exptl_absorpt_correction_T_max  0.350
_exptl_absorpt_correction_T_min  0.171
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    3.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             9323
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.957
_refine_diff_density_min         -2.904
_refine_diff_density_rms         0.438
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.726
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         14158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.726
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1550
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                4842
_reflns_number_total             14158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020355_si_002_3.cif
_cod_data_source_block           u24r
_cod_depositor_comments
;

2024-01-11
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Cs3.41 Na9 O106 U13'
_cod_original_formula_weight         5450.92
_cod_original_formula_moiety         'Cs+, Na+, (UO2)2+, (O2)2-, (OH)-'
_cod_original_formula_units_Z            4
_cod_database_code               4303797