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_1576393
_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         'C32 H18 N4 S2'
_chemical_formula_sum            'C32 H18 N4 S2'
_chemical_formula_weight         522.62
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2023-11-28
_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                90
_cell_angle_beta                 147.08(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   34.980(4)
_cell_length_b                   13.2515(3)
_cell_length_c                   20.171(3)
_cell_measurement_reflns_used    3228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.1200
_cell_measurement_theta_min      4.6440
_cell_volume                     5081(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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    -96.00  -9.00   1.00    4.50    --  -33.50 138.00  10.00   87
  2  \w    -66.00 -40.00   1.00    4.50    --  -33.50 178.00-120.00   26
  3  \w   -105.00   2.00   1.00    4.50    --  -33.50 -19.00 150.00  107
  4  \w     61.00  86.00   1.00    4.50    --   36.47 178.00 150.00   25
  5  \w     67.00  94.00   1.00    4.50    --   36.47 178.00-120.00   27
  6  \w     65.00 110.00   1.00    4.50    --   36.47 178.00  60.00   45
  7  \w     55.00 120.00   1.00   13.00    --  108.00 -45.00 120.00   65
  8  \w     40.00  93.00   1.00   13.00    --  108.00-111.00-180.00   53
  9  \w     88.00 178.00   1.00   13.00    --  108.00  45.00 -90.00   90
 10  \w     79.00 106.00   1.00   13.00    --  108.00-111.00 -30.00   27
 11  \w    105.00 161.00   1.00   13.00    --  108.00  77.00 120.00   56
 12  \w     91.00 129.00   1.00   13.00    --  108.00  45.00 -60.00   38
 13  \w    141.00 167.00   1.00   13.00    --  108.00  45.00 -60.00   26
 14  \w     79.00 108.00   1.00   13.00    --  108.00-111.00  90.00   29
 15  \w     52.00  78.00   1.00   13.00    --  108.00 -94.00 -90.00   26
 16  \w    125.00 174.00   1.00   13.00    --  108.00 111.00  90.00   49
 17  \w     61.00 134.00   1.00   13.00    --  108.00 -77.00-180.00   73
;
_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      0.0757268000
_diffrn_orient_matrix_UB_12      0.0413636000
_diffrn_orient_matrix_UB_13      0.1110739000
_diffrn_orient_matrix_UB_21      -0.0286342000
_diffrn_orient_matrix_UB_22      0.1077461000
_diffrn_orient_matrix_UB_23      -0.0327933000
_diffrn_orient_matrix_UB_31      0.0026650000
_diffrn_orient_matrix_UB_32      -0.0130318000
_diffrn_orient_matrix_UB_33      0.0798292000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9192
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.068
_diffrn_reflns_theta_max         67.068
_diffrn_reflns_theta_min         4.066
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82911
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.316
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         4520
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0535
_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^)+(0.0947P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1652
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3459
_reflns_number_total             4520
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06095h2.cif
_cod_data_source_block           202311318_auto
_cod_original_cell_volume        5082(2)
_cod_database_code               1576393
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C20H20N1O4S1
_shelx_estimated_absorpt_t_max   0.832
_shelx_estimated_absorpt_t_min   0.727
_reflns_odcompleteness_completeness 99.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C28-S2A
 1.78 with sigma of 0.02
 C25-S2A
 1.7 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(S2A)
4. Others
 Sof(S2A)=1-FVAR(1)
 Sof(S2)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C18(H18), C21(H21), C22(H22), C23(H23), C24(H24), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_shelx_res_checksum              69470
_shelx_hkl_checksum              58125
_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 1.173
_oxdiff_exptl_absorpt_empirical_full_min 0.812