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_7025954
_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            'Li Mg4 O239 U30'
_chemical_formula_weight         11069.08
_chemical_name_common            U30
_chemical_name_systematic
;
?
;
_space_group_IT_number           115
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P -4 -2'
_symmetry_space_group_name_H-M   'P -4 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                   22.308(2)
_cell_length_b                   22.308(2)
_cell_length_c                   28.918(4)
_cell_measurement_reflns_used    4666
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.13
_cell_measurement_theta_min      2.16
_cell_volume                     14391(3)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1553
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            134538
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    16.919
_exptl_absorpt_correction_T_max  0.383
_exptl_absorpt_correction_T_min  0.128
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'modeled as an ellipsoid using XPREP'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocky
_exptl_crystal_F_000             9446
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.055
_refine_diff_density_max         3.247
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(16)
_refine_ls_extinction_coef       0.000089(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         10992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                8853
_reflns_number_total             10992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00074d.txt
_cod_data_source_block           u30
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 
;
_cod_original_sg_symbol_H-M      P-4m2
_cod_database_code               7025954