Structural properties of ultra-small thorium and uranium dioxide nanoparticles embedded in a covalent organic framework
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.; Chemical Science 11 (2020) 4648–4668; doi:10.1039/C9SC06117G

data_1557943
_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_moiety         'C24 H14 F24 O10 Th'
_chemical_formula_sum            'C24 H14 F24 O10 Th'
_chemical_formula_weight         1150.39
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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
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_cell_measurement_temperature    100(2)
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_cell_volume                     3543.6(3)
_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-2014/7 (Sheldrick, 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 0.996
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'phi and omega shutterless scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17900
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        27.710
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_diffrn_source                   'Advanced Light Source, station 11.3.1'
_exptl_absorpt_coefficient_mu    2.472
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_exptl_absorpt_correction_T_min  0.5866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.156
_exptl_crystal_description       shard
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DME/hexane'
_exptl_crystal_size_max          0.070
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_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.855
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_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     522
_refine_ls_number_reflns         4079
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0109P)^2^+12.4450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0536
_refine_ls_wR_factor_ref         0.0569
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3549
_reflns_number_total             4079
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06117g2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_radiation_type' was replaced with
'_diffrn_radiation_type'.

Automatic conversion script
Id: cif_correct_tags 7550 2019-12-06 10:49:48Z antanas 

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_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557943
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.846
_shelx_estimated_absorpt_t_max   0.976
_shelx_res_checksum              52358