The first case of an actinide polyrotaxane incorporating cucurbituril: a unique 'dragon-like' twist induced by a specific coordination pattern of uranium
Lei Mei; Qun-yan Wu; Cai-ming Liu; Yu-liang Zhao; Zhi-fang Chai; Wei-qun Shi; Chem.Commun. 50 (2014) 3612–; doi:10.1039/C4CC00690A

data_7112137
_publ_section_title
;
 The first case of an actinide polyrotaxane incorporating cucurbituril: a
 unique 'dragon-like' twist induced by a specific coordination pattern of
 uranium
;
_journal_name_full               Chem.Commun.
_journal_page_first              3612
_journal_paper_doi               10.1039/C4CC00690A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C56 H62 N26 O20 U'
_chemical_formula_weight         1657.35
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.887(3)
_cell_length_b                   19.363(4)
_cell_length_c                   25.334(8)
_cell_measurement_temperature    293(2)
_cell_volume                     5704(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.1341
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15963
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    2.955
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3327
_refine_diff_density_max         3.059
_refine_diff_density_min         -2.530
_refine_diff_density_rms         0.271
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     904
_refine_ls_number_reflns         8852
_refine_ls_number_restraints     193
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.1690
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3433
_reflns_number_gt                4905
_reflns_number_total             8852
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00690a.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7112137