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_7021230
_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            'C40 Na35 O339 P40 U40'
_chemical_formula_weight         17469.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_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                   22.627(2)
_cell_length_b                   28.299(3)
_cell_length_c                   46.401(5)
_cell_measurement_temperature    296(2)
_cell_volume                     29712(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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  0.0852
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            129859
_diffrn_reflns_theta_full        23.57
_diffrn_reflns_theta_max         23.57
_diffrn_reflns_theta_min         0.84
_exptl_absorpt_coefficient_mu    11.066
_exptl_absorpt_correction_T_max  0.41
_exptl_absorpt_correction_T_min  0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.953
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             15234
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.431
_refine_diff_density_min         -1.650
_refine_diff_density_rms         0.390
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.513(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     690
_refine_ls_number_reflns         23313
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                15903
_reflns_number_total             23313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt33025g.txt
_cod_data_source_block           u40l20
_cod_original_cell_volume        29711(5)
_cod_original_sg_symbol_H-M      Imm2
_cod_database_code               7021230