Anionic Uranyl Oxyfluorides as a Bifunctional Platform for Highly Selective Ion-Exchange and Photocatalytic Degradation of Organic Dyes
Yue, Zenghui; Lin, Jian; Silver, Mark Andrew; Han, Ling; Li, Xiaoyun; Zhou, Jing; Guo, Xiaojing; Bao, Hong-liang; Huang, Yuying; Wang, Jian-Qiang; Dalton Transactions  (2018) –; doi:10.1039/C8DT02309C

data_7047327
_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/[\s^2^(Fo^2^)+(0.0268P)^2^] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_res_checksum              81936