A fluorescent calix[4]arene with naphthalene units at the upper rim exhibits long fluorescence emission lifetime without fluorescence quenching
Takahashi, Masaki; Tsuji, Naoya; Yazaki, Kohei; Sei, Yoshihisa; Obata, Makoto; RSC Advances 11 (2021) 11651–11654; doi:10.1039/D1RA01743H

data_7242504
_publ_section_title
;
 A fluorescent calix[4]arene with naphthalene units at the upper rim
 exhibits long fluorescence emission lifetime without fluorescence
 quenching
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              11651
_journal_page_last               11654
_journal_paper_doi               10.1039/D1RA01743H
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C88 H88 O12'
_chemical_formula_weight         1337.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.522(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8913(19)
_cell_length_b                   29.698(4)
_cell_length_c                   17.353(2)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.5745
_cell_measurement_theta_min      2.1735
_cell_volume                     6930.2(16)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHELXle (Bruker AXS)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2016 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        23.821
_diffrn_reflns_theta_max         23.821
_diffrn_reflns_theta_min         1.371
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            column
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       colorless
_exptl_crystal_F_000             2848
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.048
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         10611
_refine_ls_number_restraints     1285
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1165P)^2^+9.1545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1970
_refine_ls_wR_factor_ref         0.2251
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6818
_reflns_number_total             10611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra01743h2.cif
_cod_data_source_block           naphthylcalix_H
_cod_original_cell_volume        6930.1(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7242504
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.979
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              2138