Synthesis and characterization of carbene derivatives of Th@<i>C</i> <sub>3v</sub>(8)-C<sub>82</sub> and U@<i>C</i> <sub>2v</sub>(9)-C<sub>82</sub>: exceptional chemical properties induced by strong actinide-carbon cage interaction.
Liu, Xinye; Li, Bo; Yang, Wei; Yao, Yang-Rong; Yang, Le; Zhuang, Jiaxin; Li, Xiaomeng; Jin, Peng; Chen, Ning; Chemical science 12 (2020) 2488–2497; doi:10.1039/d0sc06111e

data_1559845
_publ_section_title
;
 Synthesis and characterization of carbene derivatives of Th@<i>C</i>
 <sub>3v</sub>(8)-C<sub>82</sub> and U@<i>C</i>
 <sub>2v</sub>(9)-C<sub>82</sub>: exceptional chemical properties induced
 by strong actinide-carbon cage interaction.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              2488
_journal_page_last               2497
_journal_paper_doi               10.1039/d0sc06111e
_journal_volume                  12
_journal_year                    2020
_chemical_formula_sum            'C189 H28 S10 Th2'
_chemical_formula_weight         3082.79
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-09-14 deposited with the CCDC.	2020-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6511(4)
_cell_length_b                   21.3564(4)
_cell_length_c                   22.0916(4)
_cell_measurement_reflns_used    9439
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.12
_cell_measurement_theta_min      3.53
_cell_volume                     10214.9(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-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0161
_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       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            106169
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.157
_diffrn_reflns_theta_min         3.529
_exptl_absorpt_coefficient_mu    11.854
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_description       block
_exptl_crystal_F_000             6008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   0.7536
_exptl_transmission_factor_min   0.353
_refine_diff_density_max         3.852
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     984
_refine_ls_number_reflns         10067
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+35.3779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0761
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9544
_reflns_number_total             10067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06111e2.cif
_cod_data_source_block           ta_a
_cod_depositor_comments
;Adding full bibliography for 1559845--1559846.cif.

 Adding full bibliography for 1559845--1559846.cif.
;
_cod_database_code               1559845
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.353
_shelx_estimated_absorpt_t_max   0.7536
_shelx_res_checksum              12255