A clustering-triggered emission strategy for tunable multicolor persistent phosphorescence
Zhou, Qing; Yang, Tianjia; Zhong, Zihao; Kausar, Fahmeeda; Wang, Ziyi; Zhang, Yongming; Yuan, Wang Zhang; Chemical Science 11 (2020) 2926–2933; doi:10.1039/C9SC06518K

data_1557298
_publ_section_title
;
 A clustering-triggered emission strategy for tunable multicolor
 persistent phosphorescence
;
_journal_issue                   11
_journal_name_full               'Chemical Science'
_journal_page_first              2926
_journal_page_last               2933
_journal_paper_doi               10.1039/C9SC06518K
_journal_volume                  11
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C6 H12 O6'
_chemical_formula_sum            'C6 H12 O6'
_chemical_formula_weight         180.16
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-06-18 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7012(2)
_cell_length_b                   7.7746(2)
_cell_length_c                   12.6751(4)
_cell_measurement_reflns_used    8841
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      68.19
_cell_measurement_theta_min      3.49
_cell_volume                     758.91(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10058
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.181
_diffrn_reflns_theta_min         6.680
_exptl_absorpt_coefficient_mu    1.250
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6552
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details
;
 Flack x determined using 545 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.08(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0518P)^2^+0.0813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0810
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1359
_reflns_number_total             1378
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc06518k6.cif
_cod_data_source_block           ta_a
_cod_depositor_comments
;Adding full bibliography for 1557298--1557301.cif.

 Adding full bibliography for 1557298--1557301.cif.
;
_cod_database_code               1557298
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.771
_shelx_estimated_absorpt_t_max   0.788
_shelx_res_checksum              96407