Resonator-based add-drop filters enabled by flexible polymorphic crystals with TADF-RTP motifs
Pattanayak, Pradip; Khapre, Ankur; Ahmad, Shamim; Avulu, Vinod; Ray, Bishes; Kumar, Satendra; Reddy, Chilla Malla; Chandrasekar, Rajadurai; Purkayastha, Pradipta; Chemical Science  (2026) –; doi:10.1039/D5SC08545D

data_1576977
_publ_section_title
;
 Resonator-based add-drop filters enabled by flexible polymorphic crystals
 with TADF-RTP motifs.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              9516
_journal_page_last               9525
_journal_paper_doi               10.1039/d5sc08545d
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C23 H17 N O S2'
_chemical_formula_sum            'C23 H17 N O S2'
_chemical_formula_weight         387.49
_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     dual
_audit_creation_date             2025-08-31
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-01 deposited with the CCDC.	2026-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                78.9620(10)
_cell_angle_beta                 88.9860(10)
_cell_angle_gamma                74.9490(10)
_cell_formula_units_Z            8
_cell_length_a                   12.25620(10)
_cell_length_b                   14.51230(10)
_cell_length_c                   21.98810(10)
_cell_measurement_reflns_used    42815
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.0950
_cell_measurement_theta_min      2.0490
_cell_volume                     3704.78(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_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    -26.00  43.00   0.50    0.20    --   40.33 -38.00-120.00  138
  2  \w    -35.00  24.00   0.50    0.20    --   40.33 -12.00 -60.00  118
  3  \w    -30.00  31.00   0.50    0.20    --   40.33 -25.00   0.00  122
  4  \w    -26.00  43.00   0.50    0.20    --   40.33 -38.00 120.00  138
  5  \w     28.00 105.00   0.50    0.29    --   96.67 -77.00  30.00  154
  6  \w     29.00  83.00   0.50    0.29    --   96.67 -68.00 120.00  108
  7  \w     29.00  68.00   0.50    0.29    --   96.67 -59.00  60.00   78
  8  \w     30.00  57.00   0.50    0.29    --   96.67 -50.00  60.00   54
  9  \w     29.00  68.00   0.50    0.29    --   96.67 -59.00  30.00   78
 10  \w     30.00  57.00   0.50    0.29    --   96.67 -50.00 -30.00   54
 11  \w     29.00  83.00   0.50    0.29    --   96.67 -68.00 -30.00  108
 12  \w     30.00  57.00   0.50    0.29    --   96.67 -50.00-150.00   54
 13  \w     30.00  57.00   0.50    0.29    --   96.67 -50.00-180.00   54
 14  \w     41.00  99.00   0.50    0.20    --   40.33-138.00-150.00  116
 15  \w     41.00  99.00   0.50    0.20    --   40.33-138.00-120.00  116
 16  \w     44.00 127.00   0.50    0.29    --   96.67-145.00-150.00  166
 17  \w     44.00 127.00   0.50    0.29    --   96.67-145.00-180.00  166
 18  \w     44.00 127.00   0.50    0.29    --   96.67-145.00 -60.00  166
 19  \w     30.00 109.00   0.50    0.29    --   96.67-117.00 -60.00  158
 20  \w     44.00 127.00   0.50    0.29    --   96.67-145.00   0.00  166
 21  \w     30.00 109.00   0.50    0.29    --   96.67-117.00  90.00  158
 22  \w     44.00 127.00   0.50    0.29    --   96.67-145.00  90.00  166
 23  \w     22.00 106.00   0.50    0.29    --   96.67 -96.00 -90.00  168
 24  \w     22.00 106.00   0.50    0.29    --   96.67 -96.00 -60.00  168
 25  \w     27.00 126.00   0.50    0.29    --   96.67 -85.00 -36.00  198
 26  \w    -22.00  70.00   0.50    0.20    --   40.33 -85.00 -36.00  184
 27  \w    -31.00  30.00   0.50    0.20    --  -40.33  25.00-180.00  122
 28  \w    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -90.00  122
 29  \w   -105.00 -14.00   0.50    0.29    --  -82.50  77.00 -90.00  182
 30  \w    -31.00  30.00   0.50    0.20    --  -40.33  25.00  60.00  122
 31  \w    -96.00 -19.00   0.50    0.20    --  -40.33 138.00 150.00  154
 32  \w    -70.00  29.00   0.50    0.20    --  -40.33  85.00  83.00  198
 33  \w   -112.00 -13.00   0.50    0.29    --  -82.50  85.00  83.00  198
 34  \w   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00 120.00  162
 35  \w   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00  90.00  182
 36  \w   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00  30.00  172
 37  \w   -107.00 -21.00   0.50    0.20    --  -40.33 -50.00 -90.00  172
 38  \w   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00 -60.00  162
 39  \w   -108.00 -17.00   0.50    0.20    --  -40.33 -64.00-150.00  182
 40  \w   -110.00 -26.00   0.50    0.20    --  -40.33 -25.00-150.00  168
 41  \w   -152.00 -78.00   0.50    0.29    --  -82.50 -85.00 -36.00  148
 42  \w   -150.00 -69.00   0.50    0.29    --  -82.50 -33.00  30.00  162
 43  \w      7.00  35.00   0.50    0.20    --   40.33  94.00 126.33   56
 44  \w      8.00  42.00   0.50    0.20    --   40.33  92.00 177.12   68
 45  \w      7.00  35.00   0.50    0.20    --   40.33  94.00  96.50   56
 46  \w      9.00  42.00   0.50    0.20    --   40.33  91.00  70.49   66
 47  \w      8.00  35.00   0.50    0.20    --   40.33  93.00  22.73   54
 48  \w     11.00  43.00   0.50    0.20    --   40.33  86.00 135.29   64
 49  \w      8.00  42.00   0.50    0.20    --   40.33  92.00  -5.20   68
 50  \w      9.00  43.00   0.50    0.20    --   40.33  89.00 -36.23   68
 51  \w      8.00  35.00   0.50    0.20    --   40.33  93.00-132.28   54
 52  \w     12.00  43.00   0.50    0.20    --   40.33  81.00-133.94   62
 53  \w      9.00  43.00   0.50    0.20    --   40.33  90.00 -86.52   68
 54  \w     13.00  43.00   0.50    0.20    --   40.33  80.00 -49.57   60
 55  \w     70.00 165.00   0.50    0.29    --   96.67  77.00 120.00  190
 56  \w     70.00 165.00   0.50    0.29    --   96.67  77.00 150.00  190
 57  \w     17.00 108.00   0.50    0.20    --   40.33  64.00  60.00  182
 58  \w     72.00 165.00   0.50    0.29    --   96.67  71.00  51.95  186
 59  \w     80.00 163.00   0.50    0.29    --   96.67  42.00 120.00  166
 60  \w     70.00 165.00   0.50    0.29    --   96.67  77.00   0.00  190
 61  \w     83.00 164.00   0.50    0.29    --   96.67  33.00   0.00  162
 62  \w     73.00 165.00   0.50    0.29    --   96.67  68.00-180.00  184
 63  \w     75.00 164.00   0.50    0.29    --   96.67  59.00-150.00  178
 64  \w     80.00 163.00   0.50    0.29    --   96.67  42.00-120.00  166
 65  \w     83.00 164.00   0.50    0.29    --   96.67  33.00 -60.00  162
 66  \w     71.00 170.00   0.50    0.29    --   96.67  17.00  90.00  198
 67  \w    100.00 166.00   0.50    0.29    --   96.67  85.00  83.00  132
 68  \w     99.00 164.00   0.50    0.29    --   96.67 117.00  60.00  130
 69  \w     99.00 164.00   0.50    0.29    --   96.67 117.00 -60.00  130
 70  \w     81.00 164.00   0.50    0.29    --   96.67 145.00 -60.00  166
 71  \w     81.00 164.00   0.50    0.29    --   96.67 145.00 -30.00  166
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0796664000
_diffrn_orient_matrix_UB_12      0.0371787000
_diffrn_orient_matrix_UB_13      -0.0579132000
_diffrn_orient_matrix_UB_21      0.0572547000
_diffrn_orient_matrix_UB_22      -0.0921859000
_diffrn_orient_matrix_UB_23      -0.0252450000
_diffrn_orient_matrix_UB_31      -0.0856545000
_diffrn_orient_matrix_UB_32      -0.0517067000
_diffrn_orient_matrix_UB_33      0.0333201000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65063
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.231
_diffrn_reflns_theta_min         2.048
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21580
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00121(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         13492
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0867P)^2^+0.7079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12492
_reflns_number_total             13492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08545d2.cif
_cod_data_source_block           pp-czy0_1
_cod_depositor_comments
'Adding full bibliography for 1576976--1576977.cif.'
_cod_database_code               1576977
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     '100 K'
_shelx_estimated_absorpt_t_max   0.774
_shelx_estimated_absorpt_t_min   0.614
_reflns_odcompleteness_completeness 99.97
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01G(H01A,H01B), C026(H02J,H02L), C02M(H02,H), C02T(H02A,H02B)
2.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00L(H00L), C00N(H00N), C00P(H00P), C00R(H00R), C00U(H00U),
 C00W(H00W), C00Z(H00Z), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C01A(H01D), C01C(H01C), C01E(H01E), C01H(H01H), C01M(H01M),
 C01O(H01O), C01P(H01P), C01R(H01R), C01T(H01T), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C021(H021), C027(H027), C028(H028), C029(H029), C02C(H02U),
 C02D(H02D), C02E(H02Y), C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02M),
 C02J(H02N), C02K(H02K), C02L(H02O), C02O(H2), C02P(H02P), C02Q(H3), C02S(H02S),
  C02U(H4), C02V(H02V), C02W(H02W), C02X(H02X), C02Z(H02Z)
2.c Idealised Me refined as rotating group:
 C02N(H1,HA,HB), C02R(H02C,H02E,H02I), C02Y(H02Q,H02R,H02T), C030(H03A,H03B,
 H03C)
;
_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 2.122
_oxdiff_exptl_absorpt_empirical_full_min 0.469