Dual Conformational Emission and Vibrational Coherence in Sulfone-Embedded Narrowband Emitter
Jiang, Simin; He, Yanmei; Yang, Guo-Xi; Pullerits, Tönu; Su, Shi-Jian; Chemical Science  (2025) –; doi:10.1039/D5SC07981K

data_1576389
_publ_section_title
;
 Dual Conformational Emission and Vibrational Coherence in
 Sulfone-Embedded Narrowband Emitter
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07981K
_journal_year                    2025
_chemical_formula_moiety         'C42 H42 N2 O6 S2, 2(C7 H8)'
_chemical_formula_sum            'C56 H58 N2 O6 S2'
_chemical_formula_weight         919.227
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2n9zjh
_audit_creation_date             2025-02-24
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-05-19 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.725(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7023(3)
_cell_length_b                   12.7733(2)
_cell_length_c                   14.5279(4)
_cell_measurement_reflns_used    25365
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      42.1380
_cell_measurement_theta_min      1.8170
_cell_volume                     2362.12(10)
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.9993
_diffrn_measured_fraction_theta_max 0.4594
_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    -32.00  -7.00   0.50    0.39    --   -0.32 -75.00 -95.37   50
  2  \w    -25.00  16.00   0.50    0.39    --   -0.32 -19.00  90.00   82
  3  \w     -8.00  17.00   0.50    0.39    --   -0.32 -19.00  30.00   50
  4  \w    -17.00  12.00   0.50    0.39    --   -0.32 -19.00   0.00   58
  5  \w     -4.00  38.00   0.50    0.39    --   -0.32  19.00 -60.00   84
  6  \w      1.00  26.00   0.50    0.39    --   -0.32  96.00 -34.08   50
  7  \w    -40.00  -7.00   0.50    0.39    --  -42.00 111.00 -70.13   66
  8  \w     -7.00  18.00   0.50    0.39    --   -0.32  97.00  -1.40   50
  9  \w     -4.00  24.00   0.50    0.39    --   -0.32  96.00  15.67   56
 10  \w     -5.00  20.00   0.50    0.39    --   -0.32  97.00 147.63   50
 11  \w     -6.00  24.00   0.50    0.39    --   -0.32  96.00 135.84   60
 12  \w     -2.00  33.00   0.50    0.39    --   -0.32  92.00 163.05   70
 13  \w      7.00  34.00   0.50    0.39    --   -0.32  90.00-145.15   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0244932000
_diffrn_orient_matrix_UB_12      -0.0152603000
_diffrn_orient_matrix_UB_13      -0.0503103000
_diffrn_orient_matrix_UB_21      -0.0380231000
_diffrn_orient_matrix_UB_22      -0.0287003000
_diffrn_orient_matrix_UB_23      0.0119614000
_diffrn_orient_matrix_UB_31      -0.0325159000
_diffrn_orient_matrix_UB_32      0.0450321000
_diffrn_orient_matrix_UB_33      -0.0093675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_Laue_measured_fraction_full 0.9993
_diffrn_reflns_Laue_measured_fraction_max 0.4594
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            65723
_diffrn_reflns_point_group_measured_fraction_full 0.9993
_diffrn_reflns_point_group_measured_fraction_max 0.4594
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         56.86
_diffrn_reflns_theta_min         2.20
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_description       needle
_exptl_crystal_F_000             977.049
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.0938
_refine_diff_density_min         -0.8000
_refine_diff_density_rms         0.1305
_refine_ls_d_res_high            0.4244
_refine_ls_d_res_low             9.2770
_refine_ls_goodness_of_fit_ref   0.9793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     305
_refine_ls_number_reflns         14859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9793
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+0.4941P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -23
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              -13
_reflns_number_gt                9094
_reflns_number_total             14859
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc07981k2.cif
_cod_data_source_block           7650-ZTCPD-T01-100K_auto
_cod_original_cell_volume        2362.11(10)
_cod_database_code               1576389
_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:
 C7(H7), C10(H10), C14(H14), C1c(H1c), C1d(H1d), C1f(H1f), C1g(H1g), C1h(H1h)
2.b Idealised Me refined as rotating group:
 C17(H17a,H17b,H17c), C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C1b(H1ba,H1bb,
 H1bc), C1e(H1ea,H1eb,H1ec), C1i(H1ia,H1ib,H1ic), C1j(H1ja,H1jb,H1jc)
;
_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 1.170
_oxdiff_exptl_absorpt_empirical_full_min 0.839