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_1576976
_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                80.892(2)
_cell_angle_beta                 86.349(2)
_cell_angle_gamma                86.928(2)
_cell_formula_units_Z            4
_cell_length_a                   5.67360(10)
_cell_length_b                   17.7560(5)
_cell_length_c                   18.2577(4)
_cell_measurement_reflns_used    23153
_cell_measurement_temperature    99.98(15)
_cell_measurement_theta_max      68.0710
_cell_measurement_theta_min      2.3810
_cell_volume                     1810.64(7)
_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      99.98(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_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     20.00 107.00   0.50    1.05    --   40.33  54.00  19.00  174
  2  \w    -26.00  61.00   0.50    1.05    --   40.33 -54.00-124.00  174
  3  \w     20.00 107.00   0.50    1.05    --   40.33  54.00  19.00  174
  4  \w    -26.00  61.00   0.50    1.05    --   40.33 -54.00-124.00  174
  5  \w   -149.00 -62.00   0.50    4.18    --  -82.50 -54.00-124.00  174
  6  \w    -62.00 -15.00   0.50    4.18    --  -82.50  54.00  19.00   94
  7  \w     76.00 163.00   0.50    4.18    --   96.35  54.00  19.00  174
  8  \w     30.00  62.00   0.50    4.18    --   96.35 -54.00-124.00   64
  9  \w   -107.00 -20.00   0.50    1.05    --  -40.33 -54.00-124.00  174
 10  \w    -67.00  28.00   0.50    1.05    --  -40.33  77.00  60.00  190
 11  \w    -67.00  28.00   0.50    1.05    --  -40.33  77.00-180.00  190
 12  \w   -112.00 -22.00   0.50    1.05    --  -40.33 -21.00  60.00  180
 13  \w    -67.00  28.00   0.50    1.05    --  -40.33  77.00  60.00  190
 14  \w    -60.00  27.00   0.50    1.05    --  -40.33  54.00  19.00  174
 15  \w    -67.00  28.00   0.50    1.05    --  -40.33  77.00-180.00  190
 16  \w   -107.00 -20.00   0.50    1.05    --  -40.33 -54.00-124.00  174
 17  \w    -28.00  31.00   0.50    1.05    --  -40.33  21.00-180.00  118
 18  \w    -60.00  27.00   0.50    1.05    --  -40.33  54.00  19.00  174
 19  \w    -24.00  36.00   0.50    1.05    --  -40.33  11.00-120.00  120
 20  \w    -21.00  72.00   0.50    1.05    --   40.33 -90.00-180.00  186
 21  \w    -31.00  28.00   0.50    1.05    --   40.33 -21.00-120.00  118
 22  \w    -21.00  72.00   0.50    1.05    --   40.33 -90.00-180.00  186
 23  \w    -35.00  24.00   0.50    1.05    --   40.33 -11.00-180.00  118
 24  \w    -31.00  28.00   0.50    1.05    --   40.33 -21.00 -90.00  118
 25  \w     41.00 100.00   0.50    1.05    --   40.33-139.00-120.00  118
 26  \w     41.00 100.00   0.50    1.05    --   40.33-139.00-150.00  118
 27  \w    -57.00 -16.00   0.50    4.18    --  -82.50  50.00  60.00   82
 28  \w    -68.00 -14.00   0.50    4.18    --  -82.50  59.00-180.00  108
 29  \w   -101.00 -23.00   0.50    4.18    --  -82.50 145.00 120.00  156
 30  \w   -101.00 -23.00   0.50    4.18    --  -82.50 145.00 120.00  156
 31  \w    -68.00 -14.00   0.50    4.18    --  -82.50  59.00 120.00  108
 32  \w   -150.00 -66.00   0.50    4.18    --  -82.50 -42.00 120.00  168
 33  \w    -57.00 -16.00   0.50    4.18    --  -82.50  50.00 -30.00   82
 34  \w     30.00  57.00   0.50    4.18    --   96.35 -50.00  60.00   54
 35  \w     99.00 160.00   0.50    4.18    --   96.35 117.00  30.00  122
 36  \w     83.00 164.00   0.50    4.18    --   96.35  33.00-180.00  162
 37  \w     28.00  68.00   0.50    4.18    --   96.35 -59.00 150.00   80
 38  \w     72.00 164.00   0.50    4.18    --   96.35  68.00  60.00  184
 39  \w     44.00 127.00   0.50    4.18    --   96.35-145.00 -90.00  166
 40  \w     28.00  68.00   0.50    4.18    --   96.35 -59.00   0.00   80
 41  \w     99.00 160.00   0.50    4.18    --   96.35 117.00-180.00  122
 42  \w     72.00 164.00   0.50    4.18    --   96.35  68.00  60.00  184
 43  \w     99.00 160.00   0.50    4.18    --   96.35 117.00-180.00  122
 44  \w     33.00 110.00   0.50    4.18    --   96.35-117.00 -90.00  154
 45  \w     23.00 106.00   0.50    4.18    --   96.35 -96.00  30.00  166
 46  \w     44.00 127.00   0.50    4.18    --   96.35-145.00 -90.00  166
 47  \w     23.00 106.00   0.50    4.18    --   96.35 -96.00 -30.00  166
 48  \w     29.00  83.00   0.50    4.18    --   96.35 -68.00  60.00  108
 49  \w     75.00 165.00   0.50    4.18    --   96.35  59.00 -30.00  180
 50  \w     44.00 127.00   0.50    4.18    --   96.35-145.00  60.00  166
 51  \w     44.00 127.00   0.50    4.18    --   96.35-145.00  60.00  166
 52  \w     29.00  83.00   0.50    4.18    --   96.35 -68.00  30.00  108
 53  \w     23.00 106.00   0.50    4.18    --   96.35 -96.00 -90.00  166
 54  \w     99.00 160.00   0.50    4.18    --   96.35 117.00 -90.00  122
 55  \w     29.00  83.00   0.50    4.18    --   96.35 -68.00 120.00  108
 56  \w     99.00 160.00   0.50    4.18    --   96.35 117.00  60.00  122
 57  \w     81.00 167.00   0.50    4.18    --   96.35  25.00  60.00  172
 58  \w     81.00 167.00   0.50    4.18    --   96.35  25.00  60.00  172
 59  \w     28.00  68.00   0.50    4.18    --   96.35 -59.00-180.00   80
 60  \w     44.00 127.00   0.50    4.18    --   96.35-145.00-180.00  166
 61  \w     30.00  57.00   0.50    4.18    --   96.35 -50.00 -90.00   54
 62  \w     81.00 165.00   0.50    4.18    --   96.35 145.00-120.00  168
 63  \w     81.00 165.00   0.50    4.18    --   96.35 145.00 -90.00  168
 64  \w     29.00  83.00   0.50    4.18    --   96.35 -68.00 150.00  108
 65  \w     75.00 165.00   0.50    4.18    --   96.35  59.00   0.00  180
 66  \w     81.00 165.00   0.50    4.18    --   96.35 145.00 -90.00  168
 67  \w     33.00 110.00   0.50    4.18    --   96.35-117.00  30.00  154
 68  \w     71.00 170.00   0.50    4.18    --   96.35  17.00 120.00  198
 69  \w   -108.00 -17.00   0.50    1.05    --  -40.33 -66.00 -60.00  182
 70  \w    -37.00  28.00   0.50    1.05    --  -40.33  32.00 120.00  130
 71  \w   -109.00 -13.00   0.50    1.05    --  -40.33 -77.00  60.00  192
 72  \w   -109.00 -13.00   0.50    1.05    --  -40.33 -77.00   0.00  192
 73  \w   -107.00 -20.00   0.50    1.05    --  -40.33 -54.00  60.00  174
 74  \w     14.00 109.00   0.50    1.05    --   40.33  77.00-150.00  190
 75  \w     14.00 109.00   0.50    1.05    --   40.33  77.00 150.00  190
 76  \w     14.00 109.00   0.50    1.05    --   40.33  77.00  30.00  190
 77  \w     14.00 109.00   0.50    1.05    --   40.33  77.00 -30.00  190
 78  \w     14.00 109.00   0.50    1.05    --   40.33  77.00   0.00  190
 79  \w     20.00 107.00   0.50    1.05    --   40.33  54.00 150.00  174
 80  \w     14.00 109.00   0.50    1.05    --   40.33  77.00 -60.00  190
 81  \w     14.00 109.00   0.50    1.05    --   40.33  77.00-120.00  190
 82  \w     17.00 108.00   0.50    1.05    --   40.33  66.00-180.00  182
 83  \w     17.00 108.00   0.50    1.05    --   40.33  66.00-120.00  182
 84  \w     14.00 109.00   0.50    1.05    --   40.33  77.00 -90.00  190
 85  \w     14.00 109.00   0.50    1.05    --   40.33  77.00 120.00  190
 86  \w     14.00 109.00   0.50    1.05    --   40.33  77.00  60.00  190
 87  \w   -151.00 -99.00   0.50    4.18    --  -82.50 -77.00 150.00  104
 88  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00  60.00  192
 89  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00 -30.00  192
 90  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00-150.00  192
 91  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00  30.00  192
 92  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00  90.00  192
 93  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00-180.00  192
 94  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00 -60.00  192
 95  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00   0.00  192
 96  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00 -90.00  192
 97  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00-120.00  192
 98  \w   -151.00 -55.00   0.50    4.18    --  -82.50 -77.00 120.00  192
 99  \w     72.00 164.00   0.50    4.18    --   96.35  68.00 150.00  184
100  \w     75.00 165.00   0.50    4.18    --   96.35  59.00-120.00  180
101  \w     75.00 165.00   0.50    4.18    --   96.35  59.00 120.00  180
102  \w     81.00 167.00   0.50    4.18    --   96.35  25.00 -60.00  172
103  \w     77.00 163.00   0.50    4.18    --   96.35  50.00-150.00  172
;
_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      0.0886855000
_diffrn_orient_matrix_UB_12      -0.0809034000
_diffrn_orient_matrix_UB_13      0.0334272000
_diffrn_orient_matrix_UB_21      -0.1763282000
_diffrn_orient_matrix_UB_22      -0.0345101000
_diffrn_orient_matrix_UB_23      -0.0447837000
_diffrn_orient_matrix_UB_31      0.1876666000
_diffrn_orient_matrix_UB_32      0.0001714000
_diffrn_orient_matrix_UB_33      -0.0648289000
_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  0.1177
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50035
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.760
_diffrn_reflns_theta_min         2.455
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.761
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58796
_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 greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.783
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.077
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         6578
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^+0.3384P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.1895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5918
_reflns_number_total             6578
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08545d2.cif
_cod_data_source_block           pp_cycz11b_test
_cod_depositor_comments
'Adding full bibliography for 1576976--1576977.cif.'
_cod_original_cell_volume        1810.65(7)
_cod_database_code               1576976
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O S'
_chemical_oxdiff_usercomment     100K
_reflns_odcompleteness_completeness 99.91
_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:
 C00H(H00A,H00B), C00W(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C014(H014), C016(H016), C017(H017),
 C018(H018), C019(H019), C01A(H01D), C01B(H01E), C01C(H01F), C01E(H01G)
2.c Idealised Me refined as rotating group:
 C01H(H01H,H01I,H01J), C01I(H01A,H01B,H01C)
;
_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 2.002
_oxdiff_exptl_absorpt_empirical_full_min 0.523