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_7703148
_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(Cl3 H4 O4 U), 0.5(Cl H6 O6 U), 0.5(Cl), 0.5(C60 H60 N40 O20), O'
_chemical_formula_sum            'C30 H36 Cl2.5 N20 O16 U'
_chemical_formula_weight         1259.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-08-06
_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                66.03(3)
_cell_angle_beta                 86.24(3)
_cell_angle_gamma                72.18(3)
_cell_formula_units_Z            4
_cell_length_a                   17.212(3)
_cell_length_b                   19.456(4)
_cell_length_c                   21.391(4)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.203
_cell_volume                     6217(3)
_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 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Eiga Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.71078
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            67008
_diffrn_reflns_point_group_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.203
_diffrn_source                   'Australian Synchrotron MX2'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.784
_exptl_absorpt_correction_T_max  0.4345
_exptl_absorpt_correction_T_min  0.1584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1834 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.3646.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             2474
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.880
_refine_diff_density_min         -1.689
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1221
_refine_ls_number_reflns         20452
_refine_ls_number_restraints     1350
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1056
_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^)+(0.2000P)^2^+5.8580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3066
_refine_ls_wR_factor_ref         0.3225
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13870
_reflns_number_total             20452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04299g2.cif
_cod_data_source_block           p1
_cod_original_formula_sum        'C30 H36 Cl2.50 N20 O16 U'
_cod_database_code               7703148
_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
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) = Uanis(O2W) = Uanis(O6W) = Uanis(O5W) = Uanis(O4W) = Uanis(O3W) =
Uanis(O8W)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O4W(H4WA,H4WB), O5W(H5WA,H5WB), O6W(H6WA,H6WB)
4.b Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C15(H15), C16(H16), C21(H21), C22(H22),
 C28(H28), C29(H29), C33(H33), C34(H34), C39(H39), C40(H40), C45(H45), C46(H46),
  C51(H51), C52(H52), C57(H57), C58(H58)
4.c Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C7(H7A,H7B), C9(H9A,H9B), C13(H13A,H13B), C18(H18A,
 H18B), C19(H19A,H19B), C24(H24A,H24B), C25(H25A,H25B), C27(H27A,H27B),
 C31(H31A,H31B), C36(H36A,H36B), C37(H37A,H37B), C42(H42A,H42B), C43(H43A,H43B),
  C48(H48A,H48B), C49(H49A,H49B), C54(H54A,H54B), C55(H55A,H55B), C60(H60A,H60B)
;
_shelx_res_checksum              28348
_shelx_fab_checksum              80963
_olex2_submission_special_instructions 'No special instructions were received'