# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_acif
_database_code_depnum_ccdc_archive 'CCDC 1854026'

_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
beta-sodium pentafluorouranate
;
_chemical_name_common            
;
beta-sodium uranium(IV) pentafluoride
;
_chemical_melting_point          ?
_chemical_formula_moiety         'Na, UF5'
_chemical_formula_sum            'F5 Na U'
_chemical_formula_weight         1068.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'

_cell_length_a                   10.0029(12)
_cell_length_b                   10.0029(12)
_cell_length_c                   13.0457(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1130.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    883
_cell_measurement_theta_min      2.351
_cell_measurement_theta_max      27.841

_exptl_crystal_description       'blocky green hexagon'
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.276
_exptl_crystal_F_000             1776
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    43.176
_shelx_estimated_absorpt_T_min   0.152
_shelx_estimated_absorpt_T_max   0.221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4580
_exptl_absorpt_correction_T_max  0.7468
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           ?

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\ms microfocused'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.5° wide /w exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16447
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_max         27.841
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             910
_reflns_number_gt                883
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
SHELXP2014 (Sheldrick, 2015) and
VESTA (Momma and Izumi, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0023P)²+17.4221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         910
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0382
_refine_ls_wR_factor_gt          0.0378
_refine_ls_goodness_of_fit_ref   1.353
_refine_ls_restrained_S_all      1.353
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.07583(2) 0.39943(2) 0.89893(2) 0.00251(9) Uani 1 1 d . . . . .
Na1 Na -0.3333 0.3333 0.8421(3) 0.0086(9) Uani 1 3 d S T P . .
Na2 Na 0.0000 0.0000 0.7500 0.0246(17) Uani 1 6 d S T P . .
Na3 Na 0.0000 0.0000 1.0000 0.045(3) Uani 1 6 d S T P . .
Na4 Na 0.3289(15) 0.2861(14) 0.7907(10) 0.041(3) Uani 0.3333 1 d . . P . .
F1 F -0.4140(4) 0.1165(4) 0.9466(3) 0.0070(7) Uani 1 1 d . . . . .
F2 F -0.1224(4) 0.1896(4) 0.9777(3) 0.0088(7) Uani 1 1 d . . . . .
F3 F -0.1318(4) 0.3091(5) 0.7833(3) 0.0106(8) Uani 1 1 d . . . . .
F4 F 0.0895(5) 0.2007(5) 0.8406(3) 0.0184(9) Uani 1 1 d . . . . .
F5 F 0.3417(4) 0.5116(4) 0.8631(3) 0.0109(8) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 F4 2.196(4) . ?
U1 F2 2.287(4) . ?
U1 F5 2.318(4) 3_565 ?
U1 F1 2.326(3) 8_557 ?
U1 F3 2.351(4) . ?
U1 F5 2.359(4) . ?
U1 F2 2.376(4) 8_557 ?
U1 F3 2.430(4) 6_556 ?
U1 F1 2.435(4) 2_565 ?
U1 Na4 3.539(12) 4_556 ?
U1 Na4 3.543(11) . ?
U1 Na4 3.743(12) 3_565 ?
Na1 F3 2.281(4) . ?
Na1 F3 2.281(4) 3_455 ?
Na1 F3 2.281(4) 2_565 ?
Na1 F1 2.337(4) 2_565 ?
Na1 F1 2.337(4) . ?
Na1 F1 2.338(4) 3_455 ?
Na1 Na4 3.240(12) 2 ?
Na1 Na4 3.240(12) 3_565 ?
Na1 Na4 3.240(12) 1_455 ?
Na1 U1 3.8771(10) 3_455 ?
Na1 U1 3.8771(10) 2_565 ?
Na2 F4 2.105(4) . ?
Na2 F4 2.105(4) 5_556 ?
Na2 F4 2.105(4) 3 ?
Na2 F4 2.105(4) 6_556 ?
Na2 F4 2.105(4) 2 ?
Na2 F4 2.105(4) 4_556 ?
Na2 Na4 3.143(13) 4_556 ?
Na2 Na4 3.143(13) 6_556 ?
Na2 Na4 3.143(13) 5_556 ?
Na2 Na4 3.143(13) 3 ?
Na2 Na4 3.143(13) 2 ?
Na2 Na4 3.143(13) . ?
Na3 F4 2.713(4) 8_557 ?
Na3 F4 2.713(4) 2 ?
Na3 F4 2.713(4) 9_557 ?
Na3 F4 2.713(4) 3 ?
Na3 F4 2.713(4) 7_557 ?
Na3 F4 2.713(4) . ?
Na3 F2 2.739(4) 7_557 ?
Na3 F2 2.739(4) . ?
Na3 F2 2.739(4) 8_557 ?
Na3 F2 2.739(4) 2 ?
Na3 F2 2.739(4) 9_557 ?
Na3 F2 2.739(4) 3 ?
Na4 Na4 1.29(3) 4_556 ?
Na4 F4 2.200(13) . ?
Na4 F3 2.319(12) 3 ?
Na4 F5 2.389(12) . ?
Na4 F4 2.434(13) 4_556 ?
Na4 F5 2.580(14) 4_556 ?
Na4 F1 2.695(13) 3 ?
Na4 F2 2.896(14) 3 ?
Na4 Na1 3.240(12) 1_655 ?
Na4 U1 3.539(12) 4_556 ?
F1 U1 2.326(3) 9_557 ?
F1 U1 2.435(4) 3_455 ?
F1 Na4 2.695(13) 2 ?
F2 U1 2.376(4) 9_557 ?
F2 Na4 2.896(14) 2 ?
F3 Na4 2.319(12) 2 ?
F3 U1 2.430(4) 6_556 ?
F4 Na4 2.434(13) 4_556 ?
F5 U1 2.318(4) 2_665 ?
F5 Na4 2.580(14) 4_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F4 U1 F2 75.09(15) . . ?
F4 U1 F5 140.11(15) . 3_565 ?
F2 U1 F5 142.87(13) . 3_565 ?
F4 U1 F1 137.54(13) . 8_557 ?
F2 U1 F1 87.43(13) . 8_557 ?
F5 U1 F1 71.71(13) 3_565 8_557 ?
F4 U1 F3 82.68(15) . . ?
F2 U1 F3 75.03(13) . . ?
F5 U1 F3 95.01(14) 3_565 . ?
F1 U1 F3 130.12(13) 8_557 . ?
F4 U1 F5 78.23(16) . . ?
F2 U1 F5 141.18(13) . . ?
F5 U1 F5 72.39(19) 3_565 . ?
F1 U1 F5 93.76(13) 8_557 . ?
F3 U1 F5 128.66(13) . . ?
F4 U1 F2 69.09(14) . 8_557 ?
F2 U1 F2 73.30(14) . 8_557 ?
F5 U1 F2 123.12(14) 3_565 8_557 ?
F1 U1 F2 68.88(12) 8_557 8_557 ?
F3 U1 F2 141.86(14) . 8_557 ?
F5 U1 F2 71.09(13) . 8_557 ?
F4 U1 F3 72.67(14) . 6_556 ?
F2 U1 F3 128.02(13) . 6_556 ?
F5 U1 F3 71.46(13) 3_565 6_556 ?
F1 U1 F3 142.28(13) 8_557 6_556 ?
F3 U1 F3 61.42(16) . 6_556 ?
F5 U1 F3 67.45(13) . 6_556 ?
F2 U1 F3 127.86(13) 8_557 6_556 ?
F4 U1 F1 139.92(15) . 2_565 ?
F2 U1 F1 72.68(13) . 2_565 ?
F5 U1 F1 70.59(13) 3_565 2_565 ?
F1 U1 F1 63.72(14) 8_557 2_565 ?
F3 U1 F1 66.51(12) . 2_565 ?
F5 U1 F1 141.15(13) . 2_565 ?
F2 U1 F1 121.72(12) 8_557 2_565 ?
F3 U1 F1 110.40(12) 6_556 2_565 ?
F4 U1 Na4 42.7(2) . 4_556 ?
F2 U1 Na4 117.4(2) . 4_556 ?
F5 U1 Na4 97.6(2) 3_565 4_556 ?
F1 U1 Na4 139.8(2) 8_557 4_556 ?
F3 U1 Na4 88.5(2) . 4_556 ?
F5 U1 Na4 46.8(2) . 4_556 ?
F2 U1 Na4 87.6(2) 8_557 4_556 ?
F3 U1 Na4 40.6(2) 6_556 4_556 ?
F1 U1 Na4 150.5(2) 2_565 4_556 ?
F4 U1 Na4 36.3(2) . . ?
F2 U1 Na4 108.4(2) . . ?
F5 U1 Na4 108.7(2) 3_565 . ?
F1 U1 Na4 125.0(2) 8_557 . ?
F3 U1 Na4 104.8(2) . . ?
F5 U1 Na4 42.1(2) . . ?
F2 U1 Na4 66.6(2) 8_557 . ?
F3 U1 Na4 61.6(2) 6_556 . ?
F1 U1 Na4 171.0(2) 2_565 . ?
Na4 U1 Na4 21.0(4) 4_556 . ?
F4 U1 Na4 135.4(2) . 3_565 ?
F2 U1 Na4 113.1(2) . 3_565 ?
F5 U1 Na4 38.0(2) 3_565 3_565 ?
F1 U1 Na4 87.0(2) 8_557 3_565 ?
F3 U1 Na4 59.8(2) . 3_565 ?
F5 U1 Na4 105.7(2) . 3_565 ?
F2 U1 Na4 155.1(2) 8_557 3_565 ?
F3 U1 Na4 68.7(2) 6_556 3_565 ?
F1 U1 Na4 45.9(2) 2_565 3_565 ?
Na4 U1 Na4 108.47(13) 4_556 3_565 ?
Na4 U1 Na4 128.2(4) . 3_565 ?
F3 Na1 F3 109.29(14) . 3_455 ?
F3 Na1 F3 109.29(14) . 2_565 ?
F3 Na1 F3 109.29(14) 3_455 2_565 ?
F3 Na1 F1 69.27(13) . 2_565 ?
F3 Na1 F1 158.69(19) 3_455 2_565 ?
F3 Na1 F1 90.62(14) 2_565 2_565 ?
F3 Na1 F1 90.62(14) . . ?
F3 Na1 F1 69.27(13) 3_455 . ?
F3 Na1 F1 158.68(19) 2_565 . ?
F1 Na1 F1 89.41(17) 2_565 . ?
F3 Na1 F1 158.69(19) . 3_455 ?
F3 Na1 F1 90.62(14) 3_455 3_455 ?
F3 Na1 F1 69.27(13) 2_565 3_455 ?
F1 Na1 F1 89.41(17) 2_565 3_455 ?
F1 Na1 F1 89.41(17) . 3_455 ?
F3 Na1 Na4 45.7(2) . 2 ?
F3 Na1 Na4 70.2(2) 3_455 2 ?
F3 Na1 Na4 145.9(3) 2_565 2 ?
F1 Na1 Na4 97.7(3) 2_565 2 ?
F1 Na1 Na4 55.0(2) . 2 ?
F1 Na1 Na4 143.3(2) 3_455 2 ?
F3 Na1 Na4 70.2(2) . 3_565 ?
F3 Na1 Na4 145.9(3) 3_455 3_565 ?
F3 Na1 Na4 45.7(2) 2_565 3_565 ?
F1 Na1 Na4 55.0(2) 2_565 3_565 ?
F1 Na1 Na4 143.3(2) . 3_565 ?
F1 Na1 Na4 97.7(3) 3_455 3_565 ?
Na4 Na1 Na4 115.83(17) 2 3_565 ?
F3 Na1 Na4 145.9(3) . 1_455 ?
F3 Na1 Na4 45.7(2) 3_455 1_455 ?
F3 Na1 Na4 70.2(2) 2_565 1_455 ?
F1 Na1 Na4 143.3(2) 2_565 1_455 ?
F1 Na1 Na4 97.7(3) . 1_455 ?
F1 Na1 Na4 55.0(2) 3_455 1_455 ?
Na4 Na1 Na4 115.83(17) 2 1_455 ?
Na4 Na1 Na4 115.83(17) 3_565 1_455 ?
F3 Na1 U1 108.36(10) . 3_455 ?
F3 Na1 U1 33.74(10) 3_455 3_455 ?
F3 Na1 U1 135.20(11) 2_565 3_455 ?
F1 Na1 U1 125.26(15) 2_565 3_455 ?
F1 Na1 U1 36.52(9) . 3_455 ?
F1 Na1 U1 83.79(10) 3_455 3_455 ?
Na4 Na1 U1 62.7(2) 2 3_455 ?
Na4 Na1 U1 178.5(3) 3_565 3_455 ?
Na4 Na1 U1 65.0(2) 1_455 3_455 ?
F3 Na1 U1 33.74(10) . . ?
F3 Na1 U1 135.20(11) 3_455 . ?
F3 Na1 U1 108.36(10) 2_565 . ?
F1 Na1 U1 36.52(9) 2_565 . ?
F1 Na1 U1 83.79(10) . . ?
F1 Na1 U1 125.26(15) 3_455 . ?
Na4 Na1 U1 65.0(2) 2 . ?
Na4 Na1 U1 62.7(2) 3_565 . ?
Na4 Na1 U1 178.5(3) 1_455 . ?
U1 Na1 U1 116.43(4) 3_455 . ?
F3 Na1 U1 135.20(11) . 2_565 ?
F3 Na1 U1 108.36(10) 3_455 2_565 ?
F3 Na1 U1 33.74(10) 2_565 2_565 ?
F1 Na1 U1 83.79(10) 2_565 2_565 ?
F1 Na1 U1 125.26(15) . 2_565 ?
F1 Na1 U1 36.51(9) 3_455 2_565 ?
Na4 Na1 U1 178.5(3) 2 2_565 ?
Na4 Na1 U1 65.0(2) 3_565 2_565 ?
Na4 Na1 U1 62.7(2) 1_455 2_565 ?
U1 Na1 U1 116.43(4) 3_455 2_565 ?
U1 Na1 U1 116.43(4) . 2_565 ?
F4 Na2 F4 174.1(2) . 5_556 ?
F4 Na2 F4 91.55(16) . 3 ?
F4 Na2 F4 92.8(2) 5_556 3 ?
F4 Na2 F4 84.4(2) . 6_556 ?
F4 Na2 F4 91.55(16) 5_556 6_556 ?
F4 Na2 F4 174.1(3) 3 6_556 ?
F4 Na2 F4 91.55(16) . 2 ?
F4 Na2 F4 84.4(2) 5_556 2 ?
F4 Na2 F4 91.55(16) 3 2 ?
F4 Na2 F4 92.8(3) 6_556 2 ?
F4 Na2 F4 92.8(3) . 4_556 ?
F4 Na2 F4 91.55(16) 5_556 4_556 ?
F4 Na2 F4 84.4(2) 3 4_556 ?
F4 Na2 F4 91.55(16) 6_556 4_556 ?
F4 Na2 F4 174.1(2) 2 4_556 ?
F4 Na2 Na4 50.7(3) . 4_556 ?
F4 Na2 Na4 132.3(3) 5_556 4_556 ?
F4 Na2 Na4 98.1(3) 3 4_556 ?
F4 Na2 Na4 76.0(3) 6_556 4_556 ?
F4 Na2 Na4 140.9(2) 2 4_556 ?
F4 Na2 Na4 44.3(2) 4_556 4_556 ?
F4 Na2 Na4 98.1(3) . 6_556 ?
F4 Na2 Na4 76.0(3) 5_556 6_556 ?
F4 Na2 Na4 140.9(2) 3 6_556 ?
F4 Na2 Na4 44.3(2) 6_556 6_556 ?
F4 Na2 Na4 50.7(3) 2 6_556 ?
F4 Na2 Na4 132.3(3) 4_556 6_556 ?
Na4 Na2 Na4 117.21(14) 4_556 6_556 ?
F4 Na2 Na4 140.9(2) . 5_556 ?
F4 Na2 Na4 44.3(2) 5_556 5_556 ?
F4 Na2 Na4 50.7(3) 3 5_556 ?
F4 Na2 Na4 132.3(3) 6_556 5_556 ?
F4 Na2 Na4 98.1(3) 2 5_556 ?
F4 Na2 Na4 76.0(3) 4_556 5_556 ?
Na4 Na2 Na4 117.21(14) 4_556 5_556 ?
Na4 Na2 Na4 117.21(14) 6_556 5_556 ?
F4 Na2 Na4 132.3(3) . 3 ?
F4 Na2 Na4 50.7(3) 5_556 3 ?
F4 Na2 Na4 44.3(2) 3 3 ?
F4 Na2 Na4 140.9(2) 6_556 3 ?
F4 Na2 Na4 76.0(3) 2 3 ?
F4 Na2 Na4 98.1(3) 4_556 3 ?
Na4 Na2 Na4 134.4(4) 4_556 3 ?
Na4 Na2 Na4 107.5(4) 6_556 3 ?
Na4 Na2 Na4 23.7(5) 5_556 3 ?
F4 Na2 Na4 76.0(3) . 2 ?
F4 Na2 Na4 98.1(3) 5_556 2 ?
F4 Na2 Na4 132.3(3) 3 2 ?
F4 Na2 Na4 50.7(3) 6_556 2 ?
F4 Na2 Na4 44.3(2) 2 2 ?
F4 Na2 Na4 140.9(2) 4_556 2 ?
Na4 Na2 Na4 107.5(4) 4_556 2 ?
Na4 Na2 Na4 23.7(5) 6_556 2 ?
Na4 Na2 Na4 134.4(4) 5_556 2 ?
Na4 Na2 Na4 117.21(14) 3 2 ?
F4 Na2 Na4 44.3(2) . . ?
F4 Na2 Na4 140.9(2) 5_556 . ?
F4 Na2 Na4 76.0(3) 3 . ?
F4 Na2 Na4 98.1(3) 6_556 . ?
F4 Na2 Na4 132.3(3) 2 . ?
F4 Na2 Na4 50.7(3) 4_556 . ?
Na4 Na2 Na4 23.7(5) 4_556 . ?
Na4 Na2 Na4 134.4(4) 6_556 . ?
Na4 Na2 Na4 107.5(4) 5_556 . ?
Na4 Na2 Na4 117.21(14) 3 . ?
Na4 Na2 Na4 117.21(14) 2 . ?
F4 Na3 F4 180.0 8_557 2 ?
F4 Na3 F4 67.58(14) 8_557 9_557 ?
F4 Na3 F4 112.42(14) 2 9_557 ?
F4 Na3 F4 112.42(14) 8_557 3 ?
F4 Na3 F4 67.58(14) 2 3 ?
F4 Na3 F4 180.0 9_557 3 ?
F4 Na3 F4 67.58(14) 8_557 7_557 ?
F4 Na3 F4 112.42(14) 2 7_557 ?
F4 Na3 F4 67.58(14) 9_557 7_557 ?
F4 Na3 F4 112.42(14) 3 7_557 ?
F4 Na3 F4 112.42(14) 8_557 . ?
F4 Na3 F4 67.58(14) 2 . ?
F4 Na3 F4 112.42(14) 9_557 . ?
F4 Na3 F4 67.58(14) 3 . ?
F4 Na3 F4 180.00(11) 7_557 . ?
F4 Na3 F2 72.96(12) 8_557 7_557 ?
F4 Na3 F2 107.04(12) 2 7_557 ?
F4 Na3 F2 123.10(11) 9_557 7_557 ?
F4 Na3 F2 56.90(11) 3 7_557 ?
F4 Na3 F2 60.17(12) 7_557 7_557 ?
F4 Na3 F2 119.82(12) . 7_557 ?
F4 Na3 F2 107.04(12) 8_557 . ?
F4 Na3 F2 72.96(12) 2 . ?
F4 Na3 F2 56.90(11) 9_557 . ?
F4 Na3 F2 123.10(11) 3 . ?
F4 Na3 F2 119.82(12) 7_557 . ?
F4 Na3 F2 60.18(12) . . ?
F2 Na3 F2 180.0 7_557 . ?
F4 Na3 F2 60.18(12) 8_557 8_557 ?
F4 Na3 F2 119.82(12) 2 8_557 ?
F4 Na3 F2 72.95(12) 9_557 8_557 ?
F4 Na3 F2 107.05(12) 3 8_557 ?
F4 Na3 F2 123.10(11) 7_557 8_557 ?
F4 Na3 F2 56.90(11) . 8_557 ?
F2 Na3 F2 118.89(3) 7_557 8_557 ?
F2 Na3 F2 61.11(3) . 8_557 ?
F4 Na3 F2 119.82(12) 8_557 2 ?
F4 Na3 F2 60.18(12) 2 2 ?
F4 Na3 F2 107.05(12) 9_557 2 ?
F4 Na3 F2 72.95(12) 3 2 ?
F4 Na3 F2 56.90(11) 7_557 2 ?
F4 Na3 F2 123.10(11) . 2 ?
F2 Na3 F2 61.11(3) 7_557 2 ?
F2 Na3 F2 118.89(3) . 2 ?
F2 Na3 F2 180.0 8_557 2 ?
F4 Na3 F2 123.10(11) 8_557 9_557 ?
F4 Na3 F2 56.90(11) 2 9_557 ?
F4 Na3 F2 60.17(12) 9_557 9_557 ?
F4 Na3 F2 119.83(12) 3 9_557 ?
F4 Na3 F2 72.96(12) 7_557 9_557 ?
F4 Na3 F2 107.04(12) . 9_557 ?
F2 Na3 F2 118.89(3) 7_557 9_557 ?
F2 Na3 F2 61.11(3) . 9_557 ?
F2 Na3 F2 118.88(3) 8_557 9_557 ?
F2 Na3 F2 61.12(3) 2 9_557 ?
F4 Na3 F2 56.90(11) 8_557 3 ?
F4 Na3 F2 123.10(11) 2 3 ?
F4 Na3 F2 119.83(12) 9_557 3 ?
F4 Na3 F2 60.17(12) 3 3 ?
F4 Na3 F2 107.04(12) 7_557 3 ?
F4 Na3 F2 72.96(12) . 3 ?
F2 Na3 F2 61.11(3) 7_557 3 ?
F2 Na3 F2 118.89(3) . 3 ?
F2 Na3 F2 61.12(3) 8_557 3 ?
F2 Na3 F2 118.88(3) 2 3 ?
F2 Na3 F2 180.0 9_557 3 ?
Na4 Na4 F4 84.1(7) 4_556 . ?
Na4 Na4 F3 122.4(12) 4_556 3 ?
F4 Na4 F3 123.2(6) . 3 ?
Na4 Na4 F5 83.3(9) 4_556 . ?
F4 Na4 F5 77.5(4) . . ?
F3 Na4 F5 146.0(6) 3 . ?
Na4 Na4 F4 64.0(7) 4_556 4_556 ?
F4 Na4 F4 82.1(5) . 4_556 ?
F3 Na4 F4 70.6(3) 3 4_556 ?
F5 Na4 F4 143.1(6) . 4_556 ?
Na4 Na4 F5 66.8(9) 4_556 4_556 ?
F4 Na4 F5 146.1(6) . 4_556 ?
F3 Na4 F5 65.5(3) 3 4_556 ?
F5 Na4 F5 114.0(5) . 4_556 ?
F4 Na4 F5 69.9(4) 4_556 4_556 ?
Na4 Na4 F1 139.0(5) 4_556 3 ?
F4 Na4 F1 111.8(5) . 3 ?
F3 Na4 F1 81.4(4) 3 3 ?
F5 Na4 F1 65.1(3) . 3 ?
F4 Na4 F1 151.8(5) 4_556 3 ?
F5 Na4 F1 101.7(4) 4_556 3 ?
Na4 Na4 F2 160.4(5) 4_556 3 ?
F4 Na4 F2 77.7(4) . 3 ?
F3 Na4 F2 64.5(3) 3 3 ?
F5 Na4 F2 99.3(5) . 3 ?
F4 Na4 F2 106.1(4) 4_556 3 ?
F5 Na4 F2 127.7(4) 4_556 3 ?
F1 Na4 F2 56.7(3) 3 3 ?
Na4 Na4 Na2 78.1(2) 4_556 . ?
F4 Na4 Na2 41.9(2) . . ?
F3 Na4 Na2 91.2(4) 3 . ?
F5 Na4 Na2 117.7(4) . . ?
F4 Na4 Na2 42.0(2) 4_556 . ?
F5 Na4 Na2 111.8(4) 4_556 . ?
F1 Na4 Na2 138.9(5) 3 . ?
F2 Na4 Na2 83.6(3) 3 . ?
Na4 Na4 Na1 127.9(8) 4_556 1_655 ?
F4 Na4 Na1 148.0(6) . 1_655 ?
F3 Na4 Na1 44.7(2) 3 1_655 ?
F5 Na4 Na1 102.7(4) . 1_655 ?
F4 Na4 Na1 110.7(4) 4_556 1_655 ?
F5 Na4 Na1 63.6(3) 4_556 1_655 ?
F1 Na4 Na1 45.2(2) 3 1_655 ?
F2 Na4 Na1 70.7(3) 3 1_655 ?
Na2 Na4 Na1 135.1(4) . 1_655 ?
Na4 Na4 U1 79.6(10) 4_556 4_556 ?
F4 Na4 U1 118.5(5) . 4_556 ?
F3 Na4 U1 43.0(2) 3 4_556 ?
F5 Na4 U1 154.8(5) . 4_556 ?
F4 Na4 U1 37.72(19) 4_556 4_556 ?
F5 Na4 U1 41.79(19) 4_556 4_556 ?
F1 Na4 U1 119.0(4) 3 4_556 ?
F2 Na4 U1 103.0(3) 3 4_556 ?
Na2 Na4 U1 76.7(3) . 4_556 ?
Na1 Na4 U1 74.2(2) 1_655 4_556 ?
Na4 Na4 U1 79.3(9) 4_556 . ?
F4 Na4 U1 36.3(2) . . ?
F3 Na4 U1 152.8(6) 3 . ?
F5 Na4 U1 41.4(2) . . ?
F4 Na4 U1 111.5(4) 4_556 . ?
F5 Na4 U1 141.6(5) 4_556 . ?
F1 Na4 U1 91.8(3) 3 . ?
F2 Na4 U1 89.8(3) 3 . ?
Na2 Na4 U1 76.6(3) . . ?
Na1 Na4 U1 136.9(4) 1_655 . ?
U1 Na4 U1 148.8(4) 4_556 . ?
U1 F1 Na1 133.12(17) 9_557 . ?
U1 F1 U1 116.28(14) 9_557 3_455 ?
Na1 F1 U1 108.65(14) . 3_455 ?
U1 F1 Na4 109.1(3) 9_557 2 ?
Na1 F1 Na4 79.8(3) . 2 ?
U1 F1 Na4 93.6(3) 3_455 2 ?
U1 F2 U1 151.86(18) . 9_557 ?
U1 F2 Na3 101.58(13) . . ?
U1 F2 Na3 99.29(12) 9_557 . ?
U1 F2 Na4 95.6(3) . 2 ?
U1 F2 Na4 101.5(3) 9_557 2 ?
Na3 F2 Na4 94.2(3) . 2 ?
Na1 F3 Na4 89.5(3) . 2 ?
Na1 F3 U1 113.65(18) . . ?
Na4 F3 U1 111.6(4) 2 . ?
Na1 F3 U1 120.80(19) . 6_556 ?
Na4 F3 U1 96.3(4) 2 6_556 ?
U1 F3 U1 118.16(15) . 6_556 ?
Na2 F4 U1 150.3(2) . . ?
Na2 F4 Na4 93.8(3) . . ?
U1 F4 Na4 107.4(3) . . ?
Na2 F4 Na4 87.3(3) . 4_556 ?
U1 F4 Na4 99.6(3) . 4_556 ?
Na4 F4 Na4 31.9(6) . 4_556 ?
Na2 F4 Na3 84.21(14) . . ?
U1 F4 Na3 104.92(15) . . ?
Na4 F4 Na3 114.0(4) . . ?
Na4 F4 Na3 144.1(3) 4_556 . ?
U1 F5 U1 153.01(19) 2_665 . ?
U1 F5 Na4 105.4(3) 2_665 . ?
U1 F5 Na4 96.5(3) . . ?
U1 F5 Na4 115.4(3) 2_665 4_556 ?
U1 F5 Na4 91.4(3) . 4_556 ?
Na4 F5 Na4 29.9(6) . 4_556 ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -1.740
_refine_diff_density_rms         0.254

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aaa
_database_code_depnum_ccdc_archive 'CCDC 1854027'
#Added by publCIF



_audit_update_record             
;
2018-07-05 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;


_diffrn_radiation_monochromator  ?
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
beta-sodium pentafluorouranate monohydrate
;
_chemical_name_common            
;
beta-sodium uranium(IV) pentafluoride hydrate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'Na, U F5, H2 O'
_chemical_formula_sum            'F5 H2 Na O U'
_chemical_formula_weight         374.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.957(3)
_cell_length_b                   7.027(2)
_cell_length_c                   8.792(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.678(7)
_cell_angle_gamma                90
_cell_volume                     465.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    996
_cell_measurement_theta_min      2.702
_cell_measurement_theta_max      28.022

_exptl_crystal_description       'thin tetragonal plates'
_exptl_crystal_colour            'emerald green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    5.335
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   nm
_exptl_transmission_factor_max   nm

_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    34.961
_shelx_estimated_absorpt_T_min   0.274
_shelx_estimated_absorpt_T_max   0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2265
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2015)'

_exptl_special_details           ?

_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\ms microfocused'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       '0.5° wide /w exposures'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6697
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.702
_diffrn_reflns_theta_max         28.022
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1118
_reflns_number_gt                996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
SHELXP2014 (Sheldrick, 2015) and
VESTA (Momma and Izumi, 2011)
;
_computing_publication_material  'publCIF (Westrip, 2010)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0764P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0066(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1118
_refine_ls_number_parameters     82
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.1016
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.57881(4) 0.16299(5) 0.85335(4) 0.0074(2) Uani 1 1 d . . . . .
F2 F 0.3390(8) 0.3605(7) 0.7381(8) 0.0121(13) Uani 1 1 d . . . . .
F3 F 0.6455(8) 0.4858(8) 0.8413(7) 0.0138(12) Uani 1 1 d . . . . .
F1 F 0.8667(10) 0.1548(8) 0.9336(10) 0.0236(17) Uani 1 1 d . . . . .
F4 F 0.3451(7) 0.0822(9) 0.9506(7) 0.0139(12) Uani 1 1 d . . . . .
F5 F 0.6300(9) 0.2883(9) 1.1107(7) 0.0189(13) Uani 1 1 d . . . . .
Na1 Na 1.1349(7) 0.2974(7) 1.0214(6) 0.0276(11) Uani 1 1 d D . . . .
O1 O 0.9980(11) 0.5106(13) 0.8115(11) 0.0287(19) Uani 1 1 d D . . . .
H1 H 0.915(5) 0.471(7) 0.730(4) 0.11(9) Uiso 1 1 d D . . . .
H2 H 1.064(6) 0.585(6) 0.778(6) 0.03(3) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 F1 2.171(8) . ?
U1 F2 2.314(6) . ?
U1 F5 2.322(6) 4_565 ?
U1 F5 2.339(6) . ?
U1 F3 2.340(6) . ?
U1 F4 2.352(6) . ?
U1 F4 2.374(6) 3_657 ?
U1 F3 2.389(6) 2_646 ?
U1 F2 2.435(6) 2_646 ?
U1 Na1 3.804(5) 4_465 ?
U1 Na1 3.906(5) 3_757 ?
U1 U1 3.9424(11) 3_657 ?
F2 Na1 2.349(8) 4_465 ?
F2 U1 2.435(6) 2_656 ?
F3 Na1 2.341(7) 3_767 ?
F3 U1 2.389(6) 2_656 ?
F1 Na1 2.258(9) . ?
F4 U1 2.374(6) 3_657 ?
F4 Na1 2.477(8) 1_455 ?
F5 U1 2.322(6) 4_566 ?
Na1 F3 2.341(7) 3_767 ?
Na1 F2 2.349(8) 4_666 ?
Na1 O1 2.356(10) . ?
Na1 O1 2.468(10) 3_767 ?
Na1 F4 2.477(8) 1_655 ?
Na1 Na1 3.513(10) 3_767 ?
Na1 U1 3.804(5) 4_666 ?
Na1 U1 3.906(5) 3_757 ?
O1 Na1 2.468(10) 3_767 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 U1 F2 142.6(2) . . ?
F1 U1 F5 79.9(3) . 4_565 ?
F2 U1 F5 82.6(2) . 4_565 ?
F1 U1 F5 81.8(3) . . ?
F2 U1 F5 93.5(2) . . ?
F5 U1 F5 143.69(18) 4_565 . ?
F1 U1 F3 79.0(2) . . ?
F2 U1 F3 64.3(2) . . ?
F5 U1 F3 72.9(2) 4_565 . ?
F5 U1 F3 73.0(2) . . ?
F1 U1 F4 138.6(3) . . ?
F2 U1 F4 70.5(2) . . ?
F5 U1 F4 139.6(2) 4_565 . ?
F5 U1 F4 69.6(2) . . ?
F3 U1 F4 117.9(2) . . ?
F1 U1 F4 75.4(2) . 3_657 ?
F2 U1 F4 137.4(2) . 3_657 ?
F5 U1 F4 134.0(2) 4_565 3_657 ?
F5 U1 F4 69.3(2) . 3_657 ?
F3 U1 F4 136.7(2) . 3_657 ?
F4 U1 F4 66.9(2) . 3_657 ?
F1 U1 F3 133.4(2) . 2_646 ?
F2 U1 F3 71.1(2) . 2_646 ?
F5 U1 F3 74.3(2) 4_565 2_646 ?
F5 U1 F3 138.4(2) . 2_646 ?
F3 U1 F3 126.94(14) . 2_646 ?
F4 U1 F3 68.8(2) . 2_646 ?
F4 U1 F3 95.7(2) 3_657 2_646 ?
F1 U1 F2 73.6(2) . 2_646 ?
F2 U1 F2 130.53(11) . 2_646 ?
F5 U1 F2 71.4(2) 4_565 2_646 ?
F5 U1 F2 131.8(2) . 2_646 ?
F3 U1 F2 137.9(2) . 2_646 ?
F4 U1 F2 103.7(2) . 2_646 ?
F4 U1 F2 64.7(2) 3_657 2_646 ?
F3 U1 F2 61.7(2) 2_646 2_646 ?
F1 U1 Na1 151.1(2) . 4_465 ?
F2 U1 Na1 35.64(16) . 4_465 ?
F5 U1 Na1 71.17(19) 4_565 4_465 ?
F5 U1 Na1 123.10(19) . 4_465 ?
F3 U1 Na1 93.58(16) . 4_465 ?
F4 U1 Na1 69.43(17) . 4_465 ?
F4 U1 Na1 124.63(16) 3_657 4_465 ?
F3 U1 Na1 36.05(15) 2_646 4_465 ?
F2 U1 Na1 95.28(16) 2_646 4_465 ?
F1 U1 Na1 55.05(16) . 3_757 ?
F2 U1 Na1 160.85(16) . 3_757 ?
F5 U1 Na1 97.07(19) 4_565 3_757 ?
F5 U1 Na1 97.68(18) . 3_757 ?
F3 U1 Na1 134.06(18) . 3_757 ?
F4 U1 Na1 98.93(17) . 3_757 ?
F4 U1 Na1 37.27(17) 3_657 3_757 ?
F3 U1 Na1 90.27(16) 2_646 3_757 ?
F2 U1 Na1 34.54(16) 2_646 3_757 ?
Na1 U1 Na1 126.25(12) 4_465 3_757 ?
F1 U1 U1 107.2(2) . 3_657 ?
F2 U1 U1 104.14(16) . 3_657 ?
F5 U1 U1 150.80(16) 4_565 3_657 ?
F5 U1 U1 65.12(17) . 3_657 ?
F3 U1 U1 135.83(15) . 3_657 ?
F4 U1 U1 33.65(14) . 3_657 ?
F4 U1 U1 33.29(14) 3_657 3_657 ?
F3 U1 U1 81.05(14) 2_646 3_657 ?
F2 U1 U1 83.35(15) 2_646 3_657 ?
Na1 U1 U1 97.63(9) 4_465 3_657 ?
Na1 U1 U1 67.25(9) 3_757 3_657 ?
U1 F2 Na1 109.3(3) . 4_465 ?
U1 F2 U1 113.4(3) . 2_656 ?
Na1 F2 U1 109.5(3) 4_465 2_656 ?
U1 F3 Na1 138.6(3) . 3_767 ?
U1 F3 U1 114.2(2) . 2_656 ?
Na1 F3 U1 107.0(2) 3_767 2_656 ?
U1 F1 Na1 152.0(3) . . ?
U1 F4 U1 113.1(2) . 3_657 ?
U1 F4 Na1 128.3(3) . 1_455 ?
U1 F4 Na1 107.2(3) 3_657 1_455 ?
U1 F5 U1 156.5(3) 4_566 . ?
F1 Na1 F3 158.8(4) . 3_767 ?
F1 Na1 F2 113.6(3) . 4_666 ?
F3 Na1 F2 71.4(2) 3_767 4_666 ?
F1 Na1 O1 82.2(3) . . ?
F3 Na1 O1 94.1(3) 3_767 . ?
F2 Na1 O1 164.2(4) 4_666 . ?
F1 Na1 O1 84.7(3) . 3_767 ?
F3 Na1 O1 74.2(3) 3_767 3_767 ?
F2 Na1 O1 95.3(3) 4_666 3_767 ?
O1 Na1 O1 86.5(3) . 3_767 ?
F1 Na1 F4 106.5(3) . 1_655 ?
F3 Na1 F4 94.3(3) 3_767 1_655 ?
F2 Na1 F4 64.4(2) 4_666 1_655 ?
O1 Na1 F4 111.8(3) . 1_655 ?
O1 Na1 F4 159.3(3) 3_767 1_655 ?
F1 Na1 Na1 81.1(3) . 3_767 ?
F3 Na1 Na1 81.8(2) 3_767 3_767 ?
F2 Na1 Na1 135.2(3) 4_666 3_767 ?
O1 Na1 Na1 44.5(2) . 3_767 ?
O1 Na1 Na1 42.0(2) 3_767 3_767 ?
F4 Na1 Na1 155.0(3) 1_655 3_767 ?
F1 Na1 U1 147.0(3) . 4_666 ?
F3 Na1 U1 36.90(16) 3_767 4_666 ?
F2 Na1 U1 35.03(16) 4_666 4_666 ?
O1 Na1 U1 129.6(3) . 4_666 ?
O1 Na1 U1 88.4(2) 3_767 4_666 ?
F4 Na1 U1 72.64(18) 1_655 4_666 ?
Na1 Na1 U1 114.1(2) 3_767 4_666 ?
F1 Na1 U1 97.5(2) . 3_757 ?
F3 Na1 U1 97.0(2) 3_767 3_757 ?
F2 Na1 U1 36.00(16) 4_666 3_757 ?
O1 Na1 U1 146.0(3) . 3_757 ?
O1 Na1 U1 127.4(3) 3_767 3_757 ?
F4 Na1 U1 35.48(15) 1_655 3_757 ?
Na1 Na1 U1 169.3(3) 3_767 3_757 ?
U1 Na1 U1 61.96(8) 4_666 3_757 ?
Na1 O1 Na1 93.5(3) . 3_767 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 F1 0.853(19) 2.66(3) 3.356(12) 140(4) 4_565
O1 H1 F4 0.853(19) 2.30(4) 2.998(11) 139(4) 2_656
O1 H2 F1 0.856(19) 2.16(3) 2.884(12) 142(5) 2_756
O1 H2 F5 0.856(19) 2.48(4) 3.151(11) 136(4) 3_767
O1 H1 F1 0.853(19) 2.66(3) 3.356(12) 140(4) 4_565
O1 H1 F4 0.853(19) 2.30(4) 2.998(11) 139(4) 2_656
O1 H2 F1 0.856(19) 2.16(3) 2.884(12) 142(5) 2_756
O1 H2 F5 0.856(19) 2.48(4) 3.151(11) 136(4) 3_767

_refine_diff_density_max         2.840
_refine_diff_density_min         -2.472
_refine_diff_density_rms         0.550

_shelxl_version_number           2014-3


_exptl_crystal_recrystallization_method 'Hydrothermal synthesis'
