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_7117523
_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            'C54 H52 N28 O22'
_chemical_formula_weight         2890.47
_chemical_name_systematic        C6BPCA-CB6-NO3
_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/cc14j2f5
_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                87.780(4)
_cell_angle_beta                 89.749(3)
_cell_angle_gamma                67.888(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5869(4)
_cell_length_b                   16.1378(8)
_cell_length_c                   17.8631(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3358.8(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 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0730
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19476
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         2.96
_exptl_absorpt_coefficient_mu    0.978
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_refine_diff_density_max         0.787
_refine_diff_density_min         -1.057
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.240
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     880
_refine_ls_restrained_S_all      2.191
_refine_ls_R_factor_all          0.2878
_refine_ls_R_factor_gt           0.2422
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.006
_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          0.5971
_refine_ls_wR_factor_ref         0.6357
_reflns_number_gt                6002
_reflns_number_total             11508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc04409j2.cif
_cod_data_source_block           C6BPCA@CB6-NO3
_cod_depositor_comments
;

2018-06-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C108 H104 N56 O44'
_cod_original_formula_weight         2890.47
_cod_original_formula_units_Z            1
_cod_original_cell_volume        3358.8(2)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7117523