Regulation and Mechanisms of Full-Visible-Spectrum Emission in Solid and Liquid States for D-π-A Cyanobenzene-Phenothiazine Fluorescent Molecules
Li, Wenhao; Niu, Mengyao; Zhu, Yi-Yun; Zhang, Man; Gao, Haoyu; Zhang, Xin-Chao; Yang, Bo; Wei, Donghui; Chen, Xuenian; Chemical Science  (2025) –; doi:10.1039/D5SC06095H

data_1576397
_publ_section_title
;
 Regulation and Mechanisms of Full-Visible-Spectrum Emission in Solid and
 Liquid States for D-\p-A Cyanobenzene-Phenothiazine Fluorescent Molecules
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06095H
_journal_year                    2025
_chemical_formula_moiety         '2(C H2 Cl2), C44 H26 N4 S2'
_chemical_formula_sum            'C46 H30 Cl4 N4 S2'
_chemical_formula_weight         844.66
_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     direct
_audit_creation_date             2024-01-11
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-21 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                97.761(4)
_cell_angle_beta                 105.606(4)
_cell_angle_gamma                111.993(5)
_cell_formula_units_Z            2
_cell_length_a                   10.2410(5)
_cell_length_b                   13.4271(8)
_cell_length_c                   17.0627(7)
_cell_measurement_reflns_used    5763
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.4930
_cell_measurement_theta_min      3.6720
_cell_volume                     2021.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -52.00  35.00   1.00    2.50    --  -33.50  57.00-150.00   87
  2  \w   -105.00  38.00   1.00    2.50    --  -33.50   0.00  30.00  143
  3  \w   -102.00 -15.00   1.00    2.50    --  -33.50 -57.00  30.00   87
  4  \w   -108.00 -35.00   1.00    2.50    --  -33.50 178.00   0.00   73
  5  \w      1.00  76.00   1.00    2.50    --   36.47 -99.00-120.00   75
  6  \w     61.00 110.00   1.00    2.50    --   36.47 178.00  60.00   49
  7  \w     61.00 110.00   1.00    2.50    --   36.47 178.00  90.00   49
  8  \w      1.00  76.00   1.00    2.50    --   36.47 -99.00-180.00   75
  9  \w     51.00  76.00   1.00    2.50    --   36.47 -99.00  30.00   25
 10  \w     61.00  86.00   1.00    2.50    --   36.47 178.00  30.00   25
 11  \w     40.00 127.00   1.00   12.50    --  108.00 -61.00 -90.00   87
 12  \w     41.00 106.00   1.00   12.50    --  108.00-111.00 150.00   65
 13  \w    103.00 163.00   1.00   12.50    --  108.00  77.00  60.00   60
 14  \w    101.00 127.00   1.00   12.50    --  108.00  77.00-150.00   26
 15  \w     75.00 108.00   1.00   12.50    --  108.00-111.00   0.00   33
 16  \w     73.00 107.00   1.00   12.50    --  108.00-111.00-120.00   34
 17  \w     39.00  96.00   1.00   12.50    --  108.00 -77.00  30.00   57
 18  \w     39.00  92.00   1.00   12.50    --  108.00 -45.00  30.00   53
 19  \w    100.00 150.00   1.00   12.50    --  108.00 -15.00 -30.00   50
 20  \w    148.00 178.00   1.00   12.50    --  108.00  45.00 -30.00   30
 21  \w     90.00 121.00   1.00   12.50    --  108.00  45.00 -30.00   31
 22  \w    101.00 127.00   1.00   12.50    --  108.00 -45.00  30.00   26
 23  \w     82.00 109.00   1.00   12.50    --  108.00-111.00  60.00   27
 24  \w    116.00 166.00   1.00   12.50    --  108.00 111.00  30.00   50
 25  \w     76.00 105.00   1.00   12.50    --  108.00 -94.00-120.00   29
 26  \w     55.00 125.00   1.00   12.50    --  108.00 -61.00 120.00   70
 27  \w    121.00 174.00   1.00   12.50    --  108.00  77.00 -60.00   53
 28  \w     36.00  86.00   1.00   12.50    --  108.00 -15.00 -30.00   50
 29  \w     89.00 178.00   1.00   12.50    --  108.00  45.00   0.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0816652000
_diffrn_orient_matrix_UB_12      -0.1184513000
_diffrn_orient_matrix_UB_13      -0.0596439000
_diffrn_orient_matrix_UB_21      -0.1477317000
_diffrn_orient_matrix_UB_22      0.0130389000
_diffrn_orient_matrix_UB_23      -0.0253124000
_diffrn_orient_matrix_UB_31      0.0380917000
_diffrn_orient_matrix_UB_32      0.0475212000
_diffrn_orient_matrix_UB_33      -0.0724456000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14082
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.681
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.934
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         7206
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0787
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1072P)^2^+0.7051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1939
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5637
_reflns_number_total             7206
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06095h2.cif
_cod_data_source_block           20240118a_auto
_cod_original_cell_volume        2020.93(19)
_cod_database_code               1576397
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C18H12O1N2S2
_shelx_estimated_absorpt_t_max   0.744
_shelx_estimated_absorpt_t_min   0.590
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B), C46(H46A,H46B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C15(H15), C16(H16), C21(H21), C22(H22), C23(H23), C24(H24),
  C25(H25), C28(H28), C32(H32), C33(H33), C35(H35), C36(H36), C38(H38),
 C39(H39), C41(H41), C42(H42)
;
_shelx_res_checksum              58332
_shelx_hkl_checksum              37903
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.678
_oxdiff_exptl_absorpt_empirical_full_min 0.719