Expanding the Crystal Chemistry of Actinyl Peroxides: Open Sheets of Uranyl Polyhedra in Na5[(UO2)3(O2)4(OH)3](H2O)13
Kubatko, Karrie-Ann; Burns, Peter C.; Inorganic Chemistry 45 (2006) 6096–6098; doi:10.1021/ic0518677

data_4331919
_publ_section_title
;
 Expanding the Crystal Chemistry of Actinyl Peroxides:&#x00A0; Open Sheets
 of Uranyl Polyhedra in Na5[(UO2)3(O2)4(OH)3](H2O)13
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6096
_journal_page_last               6098
_journal_paper_doi               10.1021/ic0518677
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'H3.87 Na0.67 O4 U0.40'
_chemical_formula_sum            'H3.87 Na0.67 O4 U0.4'
_chemical_formula_weight         178.44
_chemical_name_common            'H3.87 Na0.67 O4 U0.40'
_chemical_name_systematic
; 
Na5[(UO2)3(O2)4(OH)3](H2O)13
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_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            60
_cell_length_a                   23.6315(14)
_cell_length_b                   15.8862(14)
_cell_length_c                   13.9518(10)
_cell_measurement_reflns_used    5675
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      2
_cell_volume                     5237.7(7)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'ATOMS, (Dowty, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.1713
_diffrn_reflns_av_sigmaI/netI    0.1920
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52295
_diffrn_reflns_theta_full        34.51
_diffrn_reflns_theta_max         34.51
_diffrn_reflns_theta_min         1.72
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    18.706
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_correction_T_min  0.244
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'via \y-scan (SHELXTL-NT; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'yellow blocky crystals'
_exptl_crystal_F_000             4800
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         10.775
_refine_diff_density_min         -2.463
_refine_diff_density_rms         0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         5628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.755
_refine_ls_R_factor_all          0.1264
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0652P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2501
_reflns_number_total             5628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0518677sup1.cif
_cod_data_source_block           play
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'H3.87 Na0.67 O4 U0.40'
_cod_database_code               4331919