Thorium(iv) and uranium(vi) compounds of cucurbit[10]uril: from a one-dimensional nanotube to a supramolecular framework.
Zhang, Yingjie; Lu, Kimbal; Liu, Ming; Karatchevtseva, Inna; Tao, Zhu; Wei, Gang; Dalton transactions (Cambridge, England : 2003) 49 (2020) 404–410; doi:10.1039/c9dt04299g

data_7703147
_publ_section_title
;
 Thorium(iv) and uranium(vi) compounds of cucurbit[10]uril: from a
 one-dimensional nanotube to a supramolecular framework.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              404
_journal_page_last               410
_journal_paper_doi               10.1039/c9dt04299g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         '0.5(C60 H60 Cl4 N40 O41 Th4), 6(Cl)'
_chemical_formula_sum            'C30 H30 Cl8 N20 O20.5 Th2'
_chemical_formula_weight         1746.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-12
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2019-12-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.812(2)
_cell_length_b                   21.943(4)
_cell_length_c                   30.221(6)
_cell_measurement_reflns_used    16000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.996
_cell_measurement_theta_min      1.147
_cell_volume                     7170(2)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            44391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         1.147
_diffrn_source                   'Australian Synchrotron MX2'
_exptl_absorpt_coefficient_mu    4.510
_exptl_absorpt_correction_T_max  0.4359
_exptl_absorpt_correction_T_min  0.2867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1359 before and 0.0873 after correction.
The Ratio of minimum to maximum transmission is 0.6577.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.417
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.205
_refine_ls_extinction_coef       0.00162(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0578
_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^)+(0.1238P)^2^+81.3311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3097
_reflns_number_total             3491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04299g2.cif
_cod_data_source_block           i222_a
_cod_original_formula_sum        'C30 H30 Cl8 N20 O20.50 Th2'
_cod_database_code               7703147
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(O5) = Uanis(O6) = Uanis(O10) = Uanis(O9)
3. Others
 Fixed Sof: Th1(0.25) Th2(0.25) O4(0.25) O5(0.125) O6(0.25) O8(0.5) O9(0.25)
 O10(0.25) Cl5(0.075) Cl3(0.175)
4.a Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C11(H11)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C5(H5A,H5B), C9(H9A,H9B)
;
_shelx_res_checksum              51243
_shelx_fab_checksum              29397
_olex2_submission_special_instructions 'No special instructions were received'