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_1576390
_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'
_chemical_formula_sum            'C42 H42 N2 O6 S2'
_chemical_formula_weight         734.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2dnbp3
_audit_creation_date             2022-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6396)
;
_audit_update_record
;
2022-12-02 deposited with the CCDC.	2025-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.290(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1214(3)
_cell_length_b                   22.4946(7)
_cell_length_c                   15.8218(4)
_cell_measurement_reflns_used    10138
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8420
_cell_measurement_theta_min      3.9150
_cell_volume                     4621.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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    -65.00 -10.00   0.50    0.76    --   -1.00 -38.00 120.00  110
  2  \w    -56.00   8.00   0.50    0.76    --    1.00 -19.00-150.00  128
  3  \w     -9.00  94.00   0.50    3.03    --    5.00  38.00   0.00  206
  4  \w   -188.00 -87.00   0.50    3.03    -- -100.10 -38.00  90.00  202
  5  \w    -73.00 -11.00   0.50    3.03    -- -100.10  72.00 -30.00  124
  6  \w   -109.00 -84.00   0.50    3.03    -- -100.10  57.00 -60.00   50
  7  \w   -113.00 -84.00   0.50    3.03    -- -100.10  72.00 -30.00   58
  8  \w    -88.00 -33.00   0.50    3.03    -- -100.10  19.00  90.00  110
  9  \w    -66.00 -40.00   0.50    3.03    -- -100.10  72.00 -60.00   52
 10  \w   -106.00 -60.00   0.50    3.03    -- -100.10  72.00   0.00   92
 11  \w    -95.00 -70.00   0.50    3.03    -- -100.10  72.00 -90.00   50
 12  \w    -46.00 -11.00   0.50    3.03    -- -100.10  72.00 -90.00   70
 13  \w    -82.00 -11.00   0.50    3.03    -- -100.10  57.00 -60.00  142
 14  \w   -189.00-111.00   0.50    3.03    -- -100.10 -19.00  30.00  156
 15  \w   -168.00 -87.00   0.50    3.03    -- -100.10 -72.00-180.00  162
 16  \w    -88.00 -22.00   0.50    3.03    -- -100.10  72.00-180.00  132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0318667000
_diffrn_orient_matrix_UB_12      -0.0018842000
_diffrn_orient_matrix_UB_13      0.0975151000
_diffrn_orient_matrix_UB_21      -0.0278865000
_diffrn_orient_matrix_UB_22      -0.0664705000
_diffrn_orient_matrix_UB_23      0.0003711000
_diffrn_orient_matrix_UB_31      0.1109989000
_diffrn_orient_matrix_UB_32      -0.0162653000
_diffrn_orient_matrix_UB_33      -0.0126071000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_av_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26129
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         3.404
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.419
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         8215
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0762
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1243P)^2^+8.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2296
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6471
_reflns_number_total             8215
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07981k2.cif
_cod_data_source_block           2tcpd
_cod_database_code               1576390
_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. Uiso/Uaniso restraints and constraints
Uanis(C01P) \\sim Ueq, Uanis(C01N) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
3.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00T(H00T), C00Z(H00Z), C010(H010), C016(H016), C017(H017)
3.b Idealised Me refined as rotating group:
 C019(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01C(H01G,H01H,H01I), C01D(H01J,
 H01K,H01L), C01E(H01M,H01N,H01O), C01F(H01P,H01Q,H01R), C01G(H01S,H01T,H01U),
 C01H(H01V,H01W,H01X), C01I(H01Y,H,HA), C01K(H01Z,HB,HC), C01N(H01,HD,HE),
 C01P(H1,HF,HG)
;
_shelx_res_checksum              719
_shelx_fab_checksum              83929
_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 1.225
_oxdiff_exptl_absorpt_empirical_full_min 0.793