A comparative investigation on excimer fluorescence toward its bright future.
Wang, Shiyin; Liu, Haichao; Zhao, Shuaiqiang; Wu, Qiaolin; Yang, Zhiqiang; Yang, Daojie; Lv, Yingbo; Su, Qing; Zhang, Shi-Tong; Yang, Bing; Chemical science 16 (2025) 3275–3284; doi:10.1039/d4sc08001g

data_1573617
_publ_section_title
;
 A comparative investigation on excimer fluorescence toward its bright
 future.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3275
_journal_page_last               3284
_journal_paper_doi               10.1039/d4sc08001g
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C29 H22 O'
_chemical_formula_sum            'C29 H22 O'
_chemical_formula_weight         386.497
_chemical_name_systematic        2-(anthracen-9-yl)-9,9-dimethyl-9H-xanthene
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     dual
_audit_creation_date             2024-05-13
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-08-08 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.921(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.9512(10)
_cell_length_b                   9.4305(3)
_cell_length_c                   17.3290(6)
_cell_measurement_reflns_used    9512
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.48
_cell_volume                     4086.0(2)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.9984
_diffrn_reflns_Laue_measured_fraction_max 0.9979
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41813
_diffrn_reflns_point_group_measured_fraction_full 0.9984
_diffrn_reflns_point_group_measured_fraction_max 0.9979
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.53
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       block
_exptl_crystal_F_000             1632.892
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.2313
_refine_diff_density_min         -0.2746
_refine_diff_density_rms         0.0660
_refine_ls_d_res_high            0.7690
_refine_ls_d_res_low             8.0381
_refine_ls_goodness_of_fit_ref   1.2878
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    40
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4703
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.2878
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0573
_refine_ls_shift/su_max          -0.0003
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.2013
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              32
_reflns_limit_h_min              -34
_reflns_limit_k_max              12
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              0
_reflns_number_gt                2947
_reflns_number_total             4703
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4sc08001g2.cif
_cod_data_source_block           mo_WSY_G_0m
_cod_depositor_comments
'Adding full bibliography for 1573617--1573618.cif.'
_cod_original_cell_volume        4086.0(3)
_cod_database_code               1573617
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'