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_7022210
_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            'C40 H52 N22 O24 Tl2'
_chemical_formula_weight         1633.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   12.059(2)
_cell_length_b                   16.142(3)
_cell_length_c                   29.452(5)
_cell_measurement_temperature    223(2)
_cell_volume                     5733.0(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0857
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39590
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    5.714
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3200
_refine_diff_density_max         1.764
_refine_diff_density_min         -1.841
_refine_diff_density_rms         0.228
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         10665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0587
_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^)+(0.1056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                7922
_reflns_number_total             10665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32002a.txt
_cod_data_source_block           D
_cod_original_cell_volume        5733.1(18)
_cod_database_code               7022210