Organosoluble tetravalent actinide di- and trifluorides.
Gotthelf, Garret; Stuber, Matthew A.; Kornienko, Anna Y.; Emge, Thomas J.; Brennan, John G.; Chemical communications (Cambridge, England) 54 (2018) 12018–12020; doi:10.1039/c8cc05501g

data_7122426
_publ_section_title
;
 Organosoluble tetravalent actinide di- and trifluorides.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12018
_journal_page_last               12020
_journal_paper_doi               10.1039/c8cc05501g
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety
; 
 C53 H35 N7 F20 S3 Th2, 2(C5 H5 N) 
;
_chemical_formula_sum            'C63 H45 F20 N9 S3 Th2'
_chemical_formula_weight         1868.34
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_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-07-08 deposited with the CCDC.
2018-10-02 downloaded from the CCDC.
;
_cell_angle_alpha                81.4051(15)
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_cell_angle_gamma                74.0481(15)
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_cell_length_c                   25.368(2)
_cell_measurement_reflns_used    9926
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_cell_measurement_theta_min      2.21
_cell_volume                     3278.2(5)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  SHELXL-2014/7
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.912
_diffrn_reflns_theta_min         1.895
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    4.732
_exptl_absorpt_correction_T_max  0.0526
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_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            colourless
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_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     1635
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_refine_ls_R_factor_gt           0.0360
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+4.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0820
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14653
_reflns_number_total             17263
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc05501g2.cif
_cod_data_source_block           th2f5scf3_multiscan
_cod_depositor_comments
'Adding full bibliography for 7122426--7122427.cif.'
_cod_database_code               7122426
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              71433