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_1573618
_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         'C43 H30 O'
_chemical_formula_sum            'C43 H30 O'
_chemical_formula_weight         562.67
_chemical_name_systematic        4,5-di(anthracen-9-yl)-9,9-dimethyl-9H-xanthene
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-15
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-11-23 deposited with the CCDC.	2025-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.153(2)
_cell_angle_beta                 90.817(2)
_cell_angle_gamma                94.909(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1255(5)
_cell_length_b                   17.9972(11)
_cell_length_c                   18.3091(11)
_cell_measurement_reflns_used    9264
_cell_measurement_temperature    302.00
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.52
_cell_volume                     2995.6(3)
_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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      302.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0151
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            168041
_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         27.528
_diffrn_reflns_theta_min         2.424
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         13770
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0517
_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^)+(0.0663P)^2^+1.0615P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10667
_reflns_number_total             13770
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08001g2.cif
_cod_data_source_block           mo_wsy_0712_0m
_cod_depositor_comments
;
Adding full bibliography for 1573617--1573618.cif.

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C86 H60 O2'
_cod_original_formula_weight         1125.34
_cod_original_formula_moiety         '2(C43 H30 O)'
_cod_original_formula_units_Z            2
_cod_database_code               1573618
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00S(H00S), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C012(H012), C017(H017), C018(H018), C019(H019), C01A(H01A), C01B(H01B),
 C01C(H01C), C01D(H01D), C01E(H01E), C01F(H01F), C01H(H01H), C01I(H01I),
 C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01O(H01O),
 C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T), C01U(H01U),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z), C020(H020),
 C021(H021), C022(H022), C023(H023), C024(H024), C025(H025), C026(H026),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02C(H02I), C02D(H02E)
2.b Idealised Me refined as rotating group:
 C02B(H02B,H02C,H02D), C02E(H02F,H02G,H02H), C02F(H02J,H02K,H02L), C02G(H02M,
 H02N,H02O)
;
_shelx_res_checksum              64800
_shelx_hkl_checksum              74245
_olex2_submission_special_instructions 'No special instructions were received'