Tetraphenylfuran: aggregation-induced emission or aggregation-caused quenching?
Nie, Han; Hu, Kun; Cai, Yuanjing; Peng, Qian; Zhao, Zujin; Hu, Rongrong; Chen, Junwu; Su, Shi-Jian; Qin, Anjun; Tang, Ben Zhong; Materials Chemistry Frontiers 1 (2017) 1125–; doi:10.1039/C6QM00343E

data_1553414
_publ_section_title
;
 Tetraphenylfuran: aggregation-induced emission or aggregation-caused
 quenching?
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1125
_journal_paper_doi               10.1039/C6QM00343E
_journal_volume                  1
_journal_year                    2017
_chemical_formula_moiety         'C28 H20 O'
_chemical_formula_sum            'C28 H20 O'
_chemical_formula_weight         372.44
_chemical_name_common            TPF
_chemical_name_systematic        2,3,4,5-tetraphenylfuran
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-04 deposited with the CCDC.
2016-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.396(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.710(7)
_cell_length_b                   8.1600(15)
_cell_length_c                   24.855(8)
_cell_measurement_reflns_used    13404
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.93
_cell_measurement_theta_min      6.00
_cell_volume                     4041(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku spider'
_diffrn_measurement_method       w/scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16508
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.003
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6801
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       ', Luminescent'
_exptl_crystal_recrystallization_method ??????
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.6960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3151
_reflns_number_total             3987
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qm00343e2.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      'I 2/c'
_cod_database_code               1553414
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              54511
_shelx_hkl_checksum              79943