Supramolecular inclusion-based molecular integral rigidity: a feasible strategy for controlling the structural connectivity of uranyl polyrotaxane networks
Lei Mei; Lin Wang; Li-yong Yuan; Shu-wen An; Yu-liang Zhao; Zhi-fang Chai; Peter C. Burns; Wei-qun Shi; Chem.Commun. 51 (2015) 11990–; doi:10.1039/C5cc04409J

data_7117527
_publ_section_title
;
 Supramolecular inclusion-based molecular integral rigidity: a feasible
 strategy for controlling the structural connectivity of uranyl
 polyrotaxane networks
;
_journal_name_full               Chem.Commun.
_journal_page_first              11990
_journal_paper_doi               10.1039/C5cc04409J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C120 H136 Br2 N60 O46 U2'
_chemical_formula_weight         3790.77
_chemical_name_systematic        u4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc14j2k9
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-07 deposited with the CCDC.
2015-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                81.73(3)
_cell_angle_beta                 84.73(3)
_cell_angle_gamma                84.24(3)
_cell_formula_units_Z            2
_cell_length_a                   13.333(3)
_cell_length_b                   26.409(5)
_cell_length_c                   26.515(5)
_cell_measurement_temperature    293(2)
_cell_volume                     9164(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 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0361
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18846
_diffrn_reflns_theta_full        21.04
_diffrn_reflns_theta_max         21.04
_diffrn_reflns_theta_min         0.78
_exptl_absorpt_coefficient_mu    2.286
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3796
_refine_diff_density_max         2.789
_refine_diff_density_min         -2.725
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2067
_refine_ls_number_reflns         18846
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0726
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1256P)^2^+113.6341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1960
_refine_ls_wR_factor_ref         0.2023
_reflns_number_gt                16156
_reflns_number_total             18846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04409j2.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7117527