A Hybrid Macrocycle with a Pyridine Subunit Displays Aromatic Character upon Uranyl Cation Complexation.
Ho, I-Ting; Zhang, Zhan; Ishida, Masatoshi; Lynch, Vincent M.; Cha, Won-Young; Sung, Young Mo; Kim, Dongho; Sessler, Jonathan L.; Journal of the American Chemical Society 136 (2014) 4281–4286; doi:10.1021/ja412520g

data_4121480
_publ_section_title
;
 A Hybrid Macrocycle with a Pyridine Subunit Displays Aromatic Character
 upon Uranyl Cation Complexation.
;
_journal_issue                   11
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4281
_journal_page_last               4286
_journal_paper_doi               10.1021/ja412520g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_sum            'C48 H0 N9 O4 S0'
_chemical_formula_weight         766.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 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                 106.766(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1607(9)
_cell_length_b                   21.6697(14)
_cell_length_c                   16.7388(9)
_cell_measurement_temperature    100(2)
_cell_volume                     4918.1(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            45270
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.070
_exptl_crystal_density_diffrn    1.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1532
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.762
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         5620
_refine_ls_number_restraints     210
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.178
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1490P)^2^+12.2899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1688
_refine_ls_wR_factor_ref         0.1778
_reflns_number_gt                5258
_reflns_number_total             5620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412520g_si_002.cif
_cod_data_source_block           shelxl
_cod_database_code               4121480