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_1576400
_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         'C44 H25 N5 S3, C H2 Cl2'
_chemical_formula_sum            'C45 H27 Cl2 N5 S3'
_chemical_formula_weight         804.79
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2025-07-21 deposited with the CCDC.	2025-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   11.9128(3)
_cell_length_b                   11.9128(3)
_cell_length_c                   46.5724(13)
_cell_measurement_reflns_used    9855
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.16
_cell_volume                     5723.8(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294.00
_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  0.0595
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            101747
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.361
_diffrn_reflns_theta_min         1.974
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1414 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.8671.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.220
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.7(4)
_refine_ls_extinction_coef       0.037(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7505
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.2405
_refine_ls_R_factor_gt           0.1724
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.4000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4236
_refine_ls_wR_factor_ref         0.5659
_reflns_Friedel_coverage         0.905
_reflns_Friedel_fraction_full    0.946
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                3797
_reflns_number_total             7505
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06095h2.cif
_cod_data_source_block           b
_cod_database_code               1576400
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.935
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.3(4)
 0.7(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C45(H45a,H45b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C11(H11), C10(H10), C9(H9), C8(H8), C19(H19), C18(H18), C17(H17),
 C16(H16), C23(H23), C22(H22), C21(H21), C20(H20), C30(H30), C29(H29), C28(H28),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C44(H44), C41(H41),
 C42(H42), C43(H43)
3.c Fitted hexagon refined as free rotating group:
 C12(C11,C10,C9,C8,C13), C19(C18,C17,C16,C15,C14), C25(C24,C23,C22,C21,C20),
 C30(C29,C28,C27,C26,C31), C38(C33,C34,C35,C36,C37), C44(C39,C40,C41,C42,C43)
;
_shelx_res_checksum              14801
_shelx_hkl_checksum              82052
_olex2_submission_special_instructions 'No special instructions were received'