Cage clusters built from uranyl ions bridged through peroxo and 1-hydroxyethane-1,1-diphosphonic acid ligands.
Liao, Zuolei; Ling, Jie; Reinke, Laura R.; Szymanowski, Jennifer E. S.; Sigmon, Ginger E.; Burns, Peter C.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 6793–6802; doi:10.1039/c3dt33025g

data_7021231
_publ_section_title
;
 Cage clusters built from uranyl ions bridged through peroxo and
 1-hydroxyethane-1,1-diphosphonic acid ligands.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6793
_journal_page_last               6802
_journal_paper_doi               10.1039/c3dt33025g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C64 K16 Na28 O668 P64 U64'
_chemical_formula_weight         29941.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_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            2
_cell_length_a                   34.056(3)
_cell_length_b                   34.056(3)
_cell_length_c                   40.022(4)
_cell_measurement_temperature    100(2)
_cell_volume                     46418(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       CCD
_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  0.0865
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            121689
_diffrn_reflns_theta_full        18.74
_diffrn_reflns_theta_max         18.74
_diffrn_reflns_theta_min         0.85
_exptl_absorpt_coefficient_mu    11.409
_exptl_absorpt_correction_T_max  0.254
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             26376
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.377
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         9190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0877
_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^)+(0.1453P)^2^+9354.2666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2318
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                7041
_reflns_number_total             9190
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33025g.txt
_cod_data_source_block           u64l32
_cod_depositor_comments
;

2024-04-09
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C32 K8 Na14 O334 P32 U32'
_cod_original_formula_weight         14970.98
_cod_original_formula_units_Z            4
_cod_original_cell_volume        46418(8)
_cod_original_sg_symbol_H-M      I4/m
_cod_database_code               7021231