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_4303796
_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_moiety         'K+, (UO2)2+, (O2)2-, (OH)-'
_chemical_formula_sum            'K22 O175 U21'
_chemical_formula_weight         8658.83
_chemical_name_systematic
; 
 Potassium uranyl peroxide hydroxide 
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.1670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.346(2)
_cell_length_b                   15.9629(10)
_cell_length_c                   37.788(2)
_cell_measurement_temperature    120(2)
_cell_volume                     20003(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  0.1306
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            133571
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    17.499
_exptl_absorpt_correction_T_max  0.204
_exptl_absorpt_correction_T_min  0.0487
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             14997
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         5.007
_refine_diff_density_min         -2.126
_refine_diff_density_rms         0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         22982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0870P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1778
_refine_ls_wR_factor_ref         0.1916
_reflns_number_gt                12773
_reflns_number_total             22982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9020355_si_002_2.cif
_cod_data_source_block           u20r
_cod_database_code               4303796