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_7112136
_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 H74 N30 O25'
_chemical_formula_weight         1567.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.223(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.608(4)
_cell_length_b                   20.323(3)
_cell_length_c                   13.2407(18)
_cell_measurement_temperature    296(2)
_cell_volume                     6529.6(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18581
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    0.128
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         5738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1160
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+7.1931P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2090
_refine_ls_wR_factor_ref         0.2466
_reflns_number_gt                3408
_reflns_number_total             5738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4cc00690a.cif
_cod_data_source_block           1
_cod_original_cell_volume        6529.6(15)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7112136