#------------------------------------------------------------------------------
#$Date: 2020-10-06 10:35:08 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257390 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/79/1557944.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1557944
loop_
_publ_author_name
'Moreau, Liane M.'
'Herve, Alexandre'
'Straub, Mark D.'
'Russo, Dominic R.'
'Abergel, Rebecca J.'
'Alayoglu, Selim'
'Arnold, John'
'Braun, Augustin'
'Deblonde, Gauthier J. P.'
'Liu, Yangdongling'
'Lohrey, Trevor D.'
'Olive, Daniel T.'
'Qiao, Yusen'
'Rees, Julian A.'
'Shuh, David K.'
'Teat, Simon J.'
'Booth, Corwin H.'
'Minasian, Stefan G.'
_publ_section_title
;
 Structural properties of ultra-small thorium and uranium dioxide
 nanoparticles embedded in a covalent organic framework
;
_journal_issue                   18
_journal_name_full               'Chemical Science'
_journal_page_first              4648
_journal_page_last               4668
_journal_paper_doi               10.1039/C9SC06117G
_journal_volume                  11
_journal_year                    2020
_chemical_formula_sum            'C20 H4 F24 O8 U'
_chemical_formula_weight         1066.26
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-09 deposited with the CCDC.	2020-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   17.4457(4)
_cell_length_b                   17.4457(4)
_cell_length_c                   29.8629(9)
_cell_measurement_reflns_used    39526
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.827
_cell_measurement_theta_min      2.335
_cell_volume                     9088.8(4)
_computing_cell_refinement       'SAINT V8.37A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.37A Bruker, Madison WI'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39526
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        27.710
_diffrn_reflns_theta_max         27.827
_diffrn_reflns_theta_min         2.335
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    3.108
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       block
_exptl_crystal_F_000             5952
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.020
_refine_diff_density_max         2.614
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         4162
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0753P)²+147.6267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2711
_reflns_number_total             4162
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9sc06117g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1557943--1557944.cif.

 Adding full bibliography for 1557943--1557944.cif.
;
_cod_original_cell_volume        9088.8(5)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               1557944
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.940
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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
C1 C 0.6029(8) 0.4765(7) 0.3215(5) 0.071(3) Uani 1 1 d . . . . .
C2 C 0.5804(7) 0.4244(7) 0.3591(4) 0.062(3) Uani 1 1 d . . . . .
C3 C 0.5948(7) 0.4444(6) 0.4035(4) 0.059(3) Uani 1 1 d . . . . .
H3 H 0.6197 0.4914 0.4103 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5724(7) 0.3951(7) 0.4379(4) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.5931(8) 0.4170(8) 0.4856(4) 0.071(3) Uani 1 1 d . . . . .
C6 C 0.3530(9) 0.3126(10) 0.5743(5) 0.086(4) Uani 1 1 d . . . . .
C7 C 0.3849(7) 0.2589(7) 0.6105(4) 0.066(3) Uani 1 1 d . . . . .
C8 C 0.3645(7) 0.1815(7) 0.6082(4) 0.068(3) Uani 1 1 d . . . . .
H8 H 0.3318 0.1643 0.5848 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3910(6) 0.1298(7) 0.6392(4) 0.057(3) Uani 1 1 d . . . . .
C10 C 0.3686(8) 0.0469(7) 0.6352(4) 0.067(3) Uani 1 1 d . . . . .
C11 C 0.7094(11) 0.1343(12) 0.7688(7) 0.109(5) Uani 1 1 d . U . . .
C12 C 0.6304(11) 0.1602(11) 0.7621(6) 0.116(5) Uani 1 1 d . U . . .
C13 C 0.5735(12) 0.1250(12) 0.7943(6) 0.124(5) Uani 1 1 d . U . . .
H13 H 0.5921 0.0929 0.8176 0.149 Uiso 1 1 calc R U . . .
C14 C 0.4899(11) 0.1386(10) 0.7910(5) 0.101(4) Uani 1 1 d . U . . .
C15 C 0.4244(14) 0.1083(12) 0.8255(6) 0.110(5) Uani 1 1 d . U . . .
O1 O 0.5503(5) 0.3614(4) 0.3464(2) 0.0607(19) Uani 1 1 d . . . . .
O2 O 0.5388(4) 0.3314(4) 0.4342(2) 0.0559(18) Uani 1 1 d . . . . .
O3 O 0.4259(5) 0.2889(4) 0.6384(2) 0.0595(19) Uani 1 1 d . . . . .
O4 O 0.4353(4) 0.1456(4) 0.6720(2) 0.0543(17) Uani 1 1 d . . . . .
O5 O 0.6074(4) 0.1897(4) 0.7292(3) 0.0616(19) Uani 1 1 d . U . . .
O6 O 0.4592(5) 0.1762(5) 0.7618(2) 0.068(2) Uani 1 1 d . U . . .
F1 F 0.6387(6) 0.5396(5) 0.3358(3) 0.112(3) Uani 1 1 d . . . . .
F2 F 0.6473(5) 0.4447(5) 0.2920(2) 0.085(2) Uani 1 1 d . . . . .
F3 F 0.5408(5) 0.5004(5) 0.2995(3) 0.097(3) Uani 1 1 d . . . . .
F4 F 0.6187(8) 0.4857(6) 0.4892(3) 0.152(5) Uani 1 1 d . . . . .
F5 F 0.6487(6) 0.3736(6) 0.4999(3) 0.115(3) Uani 1 1 d . . . . .
F6 F 0.5387(5) 0.4081(7) 0.5133(3) 0.130(4) Uani 1 1 d . . . . .
F7 F 0.4037(7) 0.3579(7) 0.5583(4) 0.151(5) Uani 1 1 d . . . . .
F8 F 0.3038(7) 0.3614(6) 0.5933(4) 0.129(4) Uani 1 1 d . . . . .
F9 F 0.3140(7) 0.2790(5) 0.5430(3) 0.126(4) Uani 1 1 d . . . . .
F10 F 0.3584(5) 0.0166(4) 0.6755(3) 0.098(3) Uani 1 1 d . . . . .
F11 F 0.4239(5) 0.0063(5) 0.6170(3) 0.095(3) Uani 1 1 d . . . . .
F12 F 0.3077(5) 0.0360(5) 0.6132(3) 0.112(3) Uani 1 1 d . . . . .
F13 F 0.7440(7) 0.1223(12) 0.7347(5) 0.224(10) Uani 1 1 d . . . . .
F14 F 0.7461(7) 0.1726(10) 0.7954(5) 0.191(7) Uani 1 1 d . . . . .
F17 F 0.3897(6) 0.0542(6) 0.8040(3) 0.114(3) Uani 1 1 d . . . . .
F16 F 0.3812(13) 0.1491(10) 0.8438(5) 0.259(11) Uani 1 1 d . . . . .
F15 F 0.7053(12) 0.0719(12) 0.7868(10) 0.306(15) Uani 1 1 d . . . . .
F18 F 0.4708(8) 0.0763(10) 0.8540(4) 0.179(6) Uani 1 1 d . . . . .
U1 U 0.5000 0.2500 0.3750 0.0526(2) Uani 1 4 d S T P . .
U2 U 0.5000 0.2500 0.70022(2) 0.0522(2) Uani 1 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 'Calculated using XDISP in WinGX (Farrugia, 1999)'
O O 0.0132 0.0074 'Calculated using XDISP in WinGX (Farrugia, 1999)'
F F 0.0211 0.0125 'Calculated using XDISP in WinGX (Farrugia, 1999)'
U U -7.3185 4.5872 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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
F2 C1 F3 106.6(11) . . ?
F2 C1 F1 106.9(11) . . ?
F3 C1 F1 106.2(10) . . ?
F2 C1 C2 114.0(10) . . ?
F3 C1 C2 110.2(11) . . ?
F1 C1 C2 112.5(11) . . ?
O1 C2 C3 125.0(11) . . ?
O1 C2 C1 114.0(10) . . ?
C3 C2 C1 121.0(12) . . ?
C2 C3 C4 119.7(11) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
O2 C4 C3 127.5(10) . . ?
O2 C4 C5 114.4(11) . . ?
C3 C4 C5 118.0(11) . . ?
F6 C5 F4 108.7(12) . . ?
F6 C5 F5 105.8(12) . . ?
F4 C5 F5 105.0(13) . . ?
F6 C5 C4 113.7(12) . . ?
F4 C5 C4 113.2(12) . . ?
F5 C5 C4 109.8(10) . . ?
F7 C6 F9 111.7(13) . . ?
F7 C6 F8 102.1(15) . . ?
F9 C6 F8 105.0(13) . . ?
F7 C6 C7 112.9(12) . . ?
F9 C6 C7 115.0(14) . . ?
F8 C6 C7 109.0(12) . . ?
O3 C7 C8 126.7(11) . . ?
O3 C7 C6 115.7(12) . . ?
C8 C7 C6 117.6(12) . . ?
C9 C8 C7 121.0(12) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
O4 C9 C8 125.4(11) . . ?
O4 C9 C10 115.3(10) . . ?
C8 C9 C10 119.3(11) . . ?
F12 C10 F11 108.8(11) . . ?
F12 C10 F10 107.4(12) . . ?
F11 C10 F10 104.9(11) . . ?
F12 C10 C9 113.8(11) . . ?
F11 C10 C9 111.2(11) . . ?
F10 C10 C9 110.2(10) . . ?
F13 C11 F15 104(2) . . ?
F13 C11 F14 112(2) . . ?
F15 C11 F14 103(2) . . ?
F13 C11 C12 114.3(17) . . ?
F15 C11 C12 106(2) . . ?
F14 C11 C12 114.5(19) . . ?
O5 C12 C11 124.7(19) . . ?
O5 C12 C13 118.9(17) . . ?
C11 C12 C13 113.9(17) . . ?
C14 C13 C12 122.5(17) . . ?
C14 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
O6 C14 C13 124.7(16) . . ?
O6 C14 C15 108.7(16) . . ?
C13 C14 C15 126.6(16) . . ?
F16 C15 F17 112(2) . . ?
F16 C15 F18 110.9(19) . . ?
F17 C15 F18 107.6(18) . . ?
F16 C15 C14 123(2) . . ?
F17 C15 C14 104.5(16) . . ?
F18 C15 C14 96.8(18) . . ?
C2 O1 U1 140.8(7) . . ?
C4 O2 U1 136.6(7) . . ?
C7 O3 U2 137.5(7) . . ?
C9 O4 U2 138.5(7) . . ?
C12 O5 U2 141.7(11) . . ?
C14 O6 U2 136.2(11) . . ?
O1 U1 O1 136.3(4) 6_554 . ?
O1 U1 O1 97.96(12) 6_554 11_666 ?
O1 U1 O1 97.96(12) . 11_666 ?
O1 U1 O1 97.96(12) 6_554 16_656 ?
O1 U1 O1 97.96(12) . 16_656 ?
O1 U1 O1 136.3(4) 11_666 16_656 ?
O1 U1 O2 74.6(3) 6_554 16_656 ?
O1 U1 O2 73.1(3) . 16_656 ?
O1 U1 O2 153.5(3) 11_666 16_656 ?
O1 U1 O2 70.2(2) 16_656 16_656 ?
O1 U1 O2 73.1(3) 6_554 11_666 ?
O1 U1 O2 74.6(3) . 11_666 ?
O1 U1 O2 70.2(2) 11_666 11_666 ?
O1 U1 O2 153.5(3) 16_656 11_666 ?
O2 U1 O2 83.3(3) 16_656 11_666 ?
O1 U1 O2 70.2(2) 6_554 6_554 ?
O1 U1 O2 153.5(3) . 6_554 ?
O1 U1 O2 74.6(3) 11_666 6_554 ?
O1 U1 O2 73.1(3) 16_656 6_554 ?
O2 U1 O2 123.9(2) 16_656 6_554 ?
O2 U1 O2 123.9(2) 11_666 6_554 ?
O1 U1 O2 153.5(3) 6_554 . ?
O1 U1 O2 70.2(2) . . ?
O1 U1 O2 73.1(3) 11_666 . ?
O1 U1 O2 74.6(3) 16_656 . ?
O2 U1 O2 123.9(2) 16_656 . ?
O2 U1 O2 123.9(2) 11_666 . ?
O2 U1 O2 83.3(3) 6_554 . ?
O4 U2 O4 137.0(3) . 6_554 ?
O4 U2 O5 95.7(3) . 6_554 ?
O4 U2 O5 100.0(2) 6_554 6_554 ?
O4 U2 O5 100.0(2) . . ?
O4 U2 O5 95.7(3) 6_554 . ?
O5 U2 O5 136.1(4) 6_554 . ?
O4 U2 O3 75.8(3) . 6_554 ?
O4 U2 O3 70.8(2) 6_554 6_554 ?
O5 U2 O3 150.2(3) 6_554 6_554 ?
O5 U2 O3 73.6(3) . 6_554 ?
O4 U2 O3 70.8(2) . . ?
O4 U2 O3 75.8(3) 6_554 . ?
O5 U2 O3 73.6(3) 6_554 . ?
O5 U2 O3 150.2(3) . . ?
O3 U2 O3 76.6(4) 6_554 . ?
O4 U2 O6 150.1(3) . 6_554 ?
O4 U2 O6 72.9(2) 6_554 6_554 ?
O5 U2 O6 72.8(3) 6_554 6_554 ?
O5 U2 O6 73.3(3) . 6_554 ?
O3 U2 O6 127.2(3) 6_554 6_554 ?
O3 U2 O6 128.4(3) . 6_554 ?
O4 U2 O6 72.9(2) . . ?
O4 U2 O6 150.1(3) 6_554 . ?
O5 U2 O6 73.3(3) 6_554 . ?
O5 U2 O6 72.8(3) . . ?
O3 U2 O6 128.4(3) 6_554 . ?
O3 U2 O6 127.2(3) . . ?
O6 U2 O6 77.3(4) 6_554 . ?
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
C1 F2 1.297(15) . ?
C1 F3 1.334(15) . ?
C1 F1 1.334(14) . ?
C1 C2 1.498(17) . ?
C2 O1 1.277(14) . ?
C2 C3 1.394(15) . ?
C3 C4 1.394(15) . ?
C3 H3 0.9500 . ?
C4 O2 1.263(13) . ?
C4 C5 1.520(16) . ?
C5 F6 1.269(15) . ?
C5 F4 1.283(16) . ?
C5 F5 1.302(14) . ?
C6 F7 1.281(17) . ?
C6 F9 1.298(16) . ?
C6 F8 1.334(18) . ?
C6 C7 1.533(17) . ?
C7 O3 1.216(14) . ?
C7 C8 1.399(17) . ?
C8 C9 1.373(16) . ?
C8 H8 0.9500 . ?
C9 O4 1.277(13) . ?
C9 C10 1.504(16) . ?
C10 F12 1.264(15) . ?
C10 F11 1.313(15) . ?
C10 F10 1.326(14) . ?
C11 F13 1.20(2) . ?
C11 F15 1.22(2) . ?
C11 F14 1.22(2) . ?
C11 C12 1.46(2) . ?
C12 O5 1.179(17) . ?
C12 C13 1.51(2) . ?
C13 C14 1.48(2) . ?
C13 H13 0.9500 . ?
C14 O6 1.213(17) . ?
C14 C15 1.63(3) . ?
C15 F16 1.17(2) . ?
C15 F17 1.29(2) . ?
C15 F18 1.30(2) . ?
O1 U1 2.297(7) . ?
O2 U1 2.366(7) . ?
O3 U2 2.354(7) . ?
O4 U2 2.303(7) . ?
O5 U2 2.316(7) . ?
O6 U2 2.356(7) . ?
U1 O1 2.297(7) 6_554 ?
U1 O1 2.297(7) 11_666 ?
U1 O1 2.297(7) 16_656 ?
U1 O2 2.366(7) 16_656 ?
U1 O2 2.366(7) 11_666 ?
U1 O2 2.366(7) 6_554 ?
U2 O4 2.303(7) 6_554 ?
U2 O5 2.316(7) 6_554 ?
U2 O3 2.354(7) 6_554 ?
U2 O6 2.356(7) 6_554 ?
