#------------------------------------------------------------------------------
#$Date: 2018-08-22 01:05:50 +0200 (Wed 22 de Aug de 2018) $
#$Revision: 210040 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/73/7047327.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_7047327
loop_
_publ_author_name
'Yue, Zenghui'
'Lin, Jian'
'Silver, Mark Andrew'
'Han, Ling'
'Li, Xiaoyun'
'Zhou, Jing'
'Guo, Xiaojing'
'Bao, Hong-liang'
'Huang, Yuying'
'Wang, Jian-Qiang'
_publ_section_title
;
 Anionic Uranyl Oxyfluorides as a Bifunctional Platform for Highly
 Selective Ion-Exchange and Photocatalytic Degradation of Organic Dyes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C8DT02309C
_journal_year                    2018
_chemical_formula_moiety         C4H12F5NO4U2
_chemical_formula_sum            'C4 H12 F5 N O4 U2'
_chemical_formula_weight         709.21
_chemical_melting_point          ?
_chemical_name_common            'Tetramethylammonium uranyl oxyfluoride'
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d'
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-08-08 deposited with the CCDC.
2018-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2721(10)
_cell_length_b                   7.2721(10)
_cell_length_c                   23.668(4)
_cell_measurement_reflns_used    2832
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.468
_cell_measurement_theta_min      2.930
_cell_volume                     1251.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0952
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            2832
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.468
_diffrn_reflns_theta_min         2.930
_diffrn_source                   'Turbo X-ray Source'
_exptl_absorpt_coefficient_mu    25.905
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    3.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         407
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0302
_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)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                327
_reflns_number_total             407
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt02309c2.cif
_cod_data_source_block           MeUF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'N/A' was changed to '?' - the value
is undefined or not given.

'_exptl_crystal_density_meas' value 'Not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        1251.6(4)
_cod_database_code               7047327
_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_res_file
;

    test.res created by SHELXL-2014/7


TITL save_a.res in I4(1)/amd
REM Old TITL save in I4(1)/amd

REM SHELXT solution in I4(1)/amd
REM R1 0.066,  Rweak 0.001,  Alpha 0.024,  Orientation as input
REM Formula found by SHELXT:  C10 N O2 F5 U2

CELL  0.71073   7.2721   7.2721  23.6679   90.000   90.000   90.000
ZERR   4.000   0.0010   0.0010   0.0038    0.000    0.000    0.000
LATT  2
SYMM 1/2-X, -Y, 1/2+Z
SYMM 1/4-Y, 3/4+X, 1/4+Z
SYMM 1/4+Y, 1/4-X, 3/4+Z
SYMM 1/2-X, Y, 1/2-Z
SYMM X, -Y, -Z
SYMM 1/4+Y, 3/4+X, 1/4-Z
SYMM 1/4-Y, 1/4-X, 3/4-Z
SFAC C N O F U H
UNIT 16 4 16 20 8 48
TEMP 23.000
L.S. 20
ACTA
BOND $H
FREE U1 U1_$1
FREE U1 U1_$2
EQIV $1 -x+3/2, -y+1/2, -z+3/2
EQIV $2 -x+5/2, -y+1/2, -z+3/2
LIST 6
FMAP 2
FREE
PLAN 20
WGHT    0.026800
FVAR       0.19118
U1    5    1.000000    0.250000    0.778648    10.25000    0.00788    0.01737 =
         0.01083    0.00000    0.00000    0.00000
F1    4    1.000000    0.250000    0.875000    10.12500    0.02769    0.02769 =
         0.01325    0.00000    0.00000    0.00000
F2    4    0.810819    0.250000    0.698820    10.50000    0.00911    0.04293 =
         0.00986    0.00000    0.00123    0.00000
O1    3    1.000000    0.491664    0.777924    10.50000    0.02588    0.02073 =
         0.02229    0.00476    0.00000    0.00000
N1    2    1.000000    0.750000    0.625000    10.12500    0.02038    0.02038 =
         0.02531    0.00000    0.00000    0.00000
C1    1    1.000000    0.916330    0.588312    10.50000    0.05163    0.02560 =
         0.06181    0.00705    0.00000    0.00000
AFIX  33
H1A   6    0.892487    0.915511    0.564777    10.50000   -1.50000
H1B   6    0.999455    1.024659    0.611492    10.50000   -1.50000
H1C   6    1.108058    0.916061    0.565013    10.50000   -1.50000

AFIX   0
HKLF 4

REM  save_a.res in I4(1)/amd
REM R1 =  0.0302 for     327 Fo > 4sig(Fo)  and  0.0404 for all     407 data
REM     27 parameters refined using      0 restraints

END

WGHT      0.0268      0.0000

REM Highest difference peak  1.793,  deepest hole -1.557,  1-sigma level  0.403
Q1    1   1.0000  0.7500  0.5594  10.25000  0.05    1.79
Q2    1   0.9161  0.7500  0.5477  10.50000  0.05    1.27
Q3    1   1.0000  0.6906  0.7469  10.50000  0.05    1.26
Q4    1   0.8837  0.7500  0.6257  10.50000  0.05    1.17
Q5    1   1.0000  0.8199  0.5075  10.50000  0.05    1.14
Q6    1   1.0000  1.2500  0.6319  10.25000  0.05    1.12
Q7    1   1.1225  1.0858  0.5291  11.00000  0.05    1.11
Q8    1   0.8395  0.8301  0.5652  11.00000  0.05    1.00
Q9    1   1.0000  1.0039  0.5235  10.50000  0.05    0.97
Q10   1   1.0000  0.8643  0.5384  10.50000  0.05    0.96
Q11   1   1.1456  0.9001  0.6028  11.00000  0.05    0.88
Q12   1   0.8956  0.2500  0.6852  10.50000  0.05    0.88
Q13   1   1.0000  0.1662  0.6768  10.50000  0.05    0.88
Q14   1   1.0000  0.6357  0.7994  10.50000  0.05    0.75
Q15   1   1.0833  0.7500  0.7805  10.50000  0.05    0.70
Q16   1   1.0000  0.3669  0.8732  10.50000  0.05    0.70
Q17   1   1.0000  1.0590  0.5482  10.50000  0.05    0.65
Q18   1   1.1883  0.9371  0.5808  11.00000  0.05    0.62
Q19   1   0.8705  1.0520  0.5885  11.00000  0.05    0.59
Q20   1   0.9163  0.4273  0.7317  11.00000  0.05    0.58
;
_shelx_res_checksum              81936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'y+1/4, x+3/4, -z+1/4'
'-y+1/4, -x+1/4, -z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1'
'x+1/2, -y+1/2, -z+1/2'
'y+3/4, x+5/4, -z+3/4'
'-y+3/4, -x+3/4, -z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z-1/2'
'-x, y, z'
'-y-1/4, -x-3/4, z-1/4'
'y-1/4, x-1/4, 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'
'x, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'
'-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
U1 U 1.0000 0.2500 0.77865(2) 0.0120(2) Uani 1 4 d S T P
F1 F 1.0000 0.2500 0.8750 0.023(3) Uani 1 8 d S T P
F2 F 0.8108(7) 0.2500 0.6988(3) 0.0206(14) Uani 1 2 d S T P
O1 O 1.0000 0.4917(11) 0.7779(3) 0.0230(18) Uani 1 2 d S T P
N1 N 1.0000 0.7500 0.6250 0.022(4) Uani 1 8 d S T P
C1 C 1.0000 0.9163(18) 0.5883(8) 0.046(4) Uani 1 2 d S T P
H1A H 0.8925 0.9155 0.5648 0.070 Uiso 0.5 1 calc R U P
H1B H 0.9995 1.0247 0.6115 0.070 Uiso 1 2 calc R U P
H1C H 1.1081 0.9161 0.5650 0.070 Uiso 0.5 1 calc R U P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
U1 0.0079(3) 0.0174(3) 0.0108(3) 0.000 0.000 0.000
F1 0.028(4) 0.028(4) 0.013(7) 0.000 0.000 0.000
F2 0.009(3) 0.043(4) 0.010(3) 0.000 0.001(3) 0.000
O1 0.026(4) 0.021(3) 0.022(5) 0.005(4) 0.000 0.000
N1 0.020(5) 0.020(5) 0.025(12) 0.000 0.000 0.000
C1 0.052(8) 0.026(7) 0.062(12) 0.007(8) 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
U U -9.6767 9.6646 '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'
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
O1 U1 O1 178.9(5) 10_654 .
O1 U1 F1 90.6(3) 10_654 .
O1 U1 F1 90.6(3) . .
O1 U1 F2 90.13(6) 10_654 18_657
O1 U1 F2 90.13(6) . 18_657
F1 U1 F2 76.73(16) . 18_657
O1 U1 F2 90.13(6) 10_654 25_656
O1 U1 F2 90.13(6) . 25_656
F1 U1 F2 76.73(16) . 25_656
F2 U1 F2 153.5(3) 18_657 25_656
O1 U1 F2 89.5(2) 10_654 10_654
O1 U1 F2 89.5(2) . 10_654
F1 U1 F2 143.94(15) . 10_654
F2 U1 F2 67.2(3) 18_657 10_654
F2 U1 F2 139.34(15) 25_656 10_654
O1 U1 F2 89.5(2) 10_654 .
O1 U1 F2 89.5(2) . .
F1 U1 F2 143.94(15) . .
F2 U1 F2 139.33(15) 18_657 .
F2 U1 F2 67.2(3) 25_656 .
F2 U1 F2 72.1(3) 10_654 .
U1 F1 U1 180.0 19_677 .
U1 F2 U1 112.8(3) 25_656 .
C1 N1 C1 109.9(7) . 27_576
C1 N1 C1 108.7(14) . 10_664
C1 N1 C1 109.9(7) 27_576 10_664
C1 N1 C1 109.9(7) . 20_757
C1 N1 C1 108.6(14) 27_576 20_757
C1 N1 C1 109.9(7) 10_664 20_757
N1 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
N1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.757(8) 10_654
U1 O1 1.757(8) .
U1 F1 2.2805(7) .
U1 F2 2.322(6) 18_657
U1 F2 2.322(6) 25_656
U1 F2 2.337(6) 10_654
U1 F2 2.337(6) .
F1 U1 2.2804(7) 19_677
F2 U1 2.322(5) 25_656
N1 C1 1.489(15) .
N1 C1 1.489(15) 27_576
N1 C1 1.489(15) 10_664
N1 C1 1.489(15) 20_757
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
