Uranyl peroxide closed clusters containing topological squares.
Unruh, Daniel K.; Burtner, Alicia; Pressprich, Laura; Sigmon, Ginger E.; Burns, Peter C.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 5807–5813; doi:10.1039/c0dt00074d

data_7025956
_publ_section_title
;
 Uranyl peroxide closed clusters containing topological squares.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5807
_journal_page_last               5813
_journal_paper_doi               10.1039/c0dt00074d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'Li6 Na8 O262 U44'
_chemical_formula_weight         14890.88
_chemical_name_common            U44a
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.418(2)
_cell_angle_beta                 71.838(2)
_cell_angle_gamma                61.544(2)
_cell_formula_units_Z            1
_cell_length_a                   19.5335(19)
_cell_length_b                   19.852(2)
_cell_length_c                   28.963(3)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      2.20
_cell_volume                     9252.8(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'CrystalMaker v 2.1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker XRD w/ APEX 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  0.1382
_diffrn_reflns_av_sigmaI/netI    0.3167
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            103442
_diffrn_reflns_theta_full        25.14
_diffrn_reflns_theta_max         25.14
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    19.266
_exptl_absorpt_correction_T_max  0.8225
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'modeled as an ellipsoid using XPREP'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6250
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         2.858
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.613
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         32934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.613
_refine_ls_R_factor_all          0.1175
_refine_ls_R_factor_gt           0.0468
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                11622
_reflns_number_total             32934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00074d.txt
_cod_data_source_block           u44sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

2024-04-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'Li3 Na4 O131 U22'
_cod_original_formula_weight         7445.44
_cod_original_formula_units_Z            2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7025956