Cucurbit[5]uril-metal complex-induced room-temperature phosphorescence of α-naphthol and β-naphthol.
Gao, Zhong-Wei; Feng, Xing; Mu, Lan; Ni, Xin-Long; Liang, Li-Li; Xue, Sai-Feng; Tao, Zhu; Zeng, Xi; Chapman, Bodgan E.; Kuchel, Philip W.; Lindoy, Leonard F.; Wei, Gang; Dalton transactions (Cambridge, England : 2003) 42 (2013) 2608–2615; doi:10.1039/c2dt32002a

data_7022208
_publ_section_title
;
 Cucurbit[5]uril-metal complex-induced room-temperature phosphorescence of
 \a-naphthol and \b-naphthol.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2608
_journal_page_last               2615
_journal_paper_doi               10.1039/c2dt32002a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C50 H56 N22 O23 Tl2'
_chemical_formula_weight         1741.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.839(7)
_cell_length_b                   12.035(5)
_cell_length_c                   15.133(7)
_cell_measurement_temperature    223(2)
_cell_volume                     2885(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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  0.0446
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17503
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.684
_exptl_crystal_density_diffrn    2.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.005(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0366
_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^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                4738
_reflns_number_total             5303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32002a.txt
_cod_data_source_block           C
_cod_database_code               7022208