Side-chain dependent direct <i>vs.</i> indirect photoresponse in hydrazone-based supramolecular polymers.
Paul, Subhankar; Chaudhuri, Debangshu; Chemical communications (Cambridge, England) 61 (2025) 14366–14369; doi:10.1039/d5cc03591k

data_7135055
_publ_section_title
;
 Side-chain dependent direct <i>vs.</i> indirect photoresponse in
 hydrazone-based supramolecular polymers.
;
_journal_issue                   75
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14366
_journal_page_last               14369
_journal_paper_doi               10.1039/d5cc03591k
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C21 H25 N3 O3'
_chemical_formula_sum            'C21 H25 N3 O3'
_chemical_formula_weight         367.44
_chemical_properties_physical    Photo-sensitive
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-20 deposited with the CCDC.	2025-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.1060(10)
_cell_angle_beta                 98.9630(10)
_cell_angle_gamma                101.3880(10)
_cell_formula_units_Z            4
_cell_length_a                   8.56580(10)
_cell_length_b                   10.11150(10)
_cell_length_c                   23.1709(3)
_cell_measurement_reflns_used    24061
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      68.0610
_cell_measurement_theta_min      3.8730
_cell_volume                     1923.78(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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     25.00 107.00   0.50    0.23    --   40.58  38.00 -15.00  164
  2  \w    -25.00  43.00   0.50    0.23    --   40.58 -38.00-170.00  136
  3  \w     25.00 107.00   0.50    0.23    --   40.58  38.00 -15.00  164
  4  \w    -43.00 -16.00   0.50    1.10    --  -82.50  38.00 -15.00   54
  5  \w   -149.00 -67.00   0.50    1.10    --  -82.50 -38.00-170.00  164
  6  \w     81.00 163.00   0.50    1.10    --   96.35  38.00 -15.00  164
  7  \w     81.00 163.00   0.50    1.10    --   96.35  38.00 -15.00  164
  8  \w    -43.00  26.00   0.50    0.23    --  -40.58  38.00 -15.00  138
  9  \w   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00-170.00  164
 10  \w    -78.00   4.00   0.50    0.23    --  -40.58 104.00  30.00  164
 11  \w   -109.00 -63.00   0.50    0.23    --  -40.58-139.00 -30.00   92
 12  \w    -24.00  35.00   0.50    0.23    --  -40.58  11.00-180.00  118
 13  \w   -107.00 -25.00   0.50    0.23    --  -40.58 -38.00-170.00  164
 14  \w   -109.00 -63.00   0.50    0.23    --  -40.58-139.00-120.00   92
 15  \w    -37.00  27.00   0.50    0.23    --  -40.58  32.00-180.00  128
 16  \w    -24.00  35.00   0.50    0.23    --  -40.58  11.00-120.00  118
 17  \w    -78.00   4.00   0.50    0.23    --  -40.58 104.00  30.00  164
 18  \w    -24.00  35.00   0.50    0.23    --  -40.58  11.00-180.00  118
 19  \w    -97.00 -20.00   0.50    0.23    --  -40.58 139.00-180.00  154
 20  \w    -27.00  37.00   0.50    0.23    --   40.58 -32.00   0.00  128
 21  \w     21.00 108.00   0.50    0.23    --   40.58  54.00-120.00  174
 22  \w     41.00 100.00   0.50    0.23    --   40.58-139.00 -90.00  118
 23  \w    -31.00  28.00   0.50    0.23    --   40.58 -21.00 -30.00  118
 24  \w     18.00  78.00   0.50    0.23    --   40.58-104.00 -60.00  120
 25  \w   -156.00 -83.00   0.50    1.10    --  -82.50 -96.00 -90.00  146
 26  \w    -57.00 -16.00   0.50    1.10    --  -82.50  50.00 -60.00   82
 27  \w   -156.00 -83.00   0.50    1.10    --  -82.50 -96.00  60.00  146
 28  \w   -150.00 -69.00   0.50    1.10    --  -82.50 -33.00 120.00  162
 29  \w    -84.00 -18.00   0.50    1.10    --  -82.50 117.00  30.00  132
 30  \w    -47.00 -15.00   0.50    1.10    --  -82.50  42.00-150.00   64
 31  \w     28.00 105.00   0.50    1.10    --   96.35 -77.00  60.00  154
 32  \w     28.00 105.00   0.50    1.10    --   96.35 -77.00-120.00  154
 33  \w     28.00  68.00   0.50    1.10    --   96.35 -59.00-150.00   80
 34  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00 -30.00   54
 35  \w     29.00  83.00   0.50    1.10    --   96.35 -68.00-180.00  108
 36  \w     99.00 160.00   0.50    1.10    --   96.35 117.00 -60.00  122
 37  \w    105.00 170.00   0.50    1.10    --   96.35  96.00-120.00  130
 38  \w     99.00 160.00   0.50    1.10    --   96.35 117.00  90.00  122
 39  \w     33.00 110.00   0.50    1.10    --   96.35-117.00-180.00  154
 40  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00 -90.00   54
 41  \w     33.00 110.00   0.50    1.10    --   96.35-117.00  90.00  154
 42  \w     33.00 110.00   0.50    1.10    --   96.35-117.00  30.00  154
 43  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00  60.00   54
 44  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00 150.00   54
 45  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00-180.00   54
 46  \w     33.00 110.00   0.50    1.10    --   96.35-117.00 120.00  154
 47  \w     33.00 110.00   0.50    1.10    --   96.35-117.00 120.00  154
 48  \w     33.00 110.00   0.50    1.10    --   96.35-117.00 -60.00  154
 49  \w     81.00 167.00   0.50    1.10    --   96.35  25.00-120.00  172
 50  \w     30.00  57.00   0.50    1.10    --   96.35 -50.00  90.00   54
 51  \w     23.00 106.00   0.50    1.10    --   96.35 -96.00-180.00  166
 52  \w     81.00 165.00   0.50    1.10    --   96.35 145.00 150.00  168
 53  \w     28.00 105.00   0.50    1.10    --   96.35 -77.00-150.00  154
 54  \w     81.00 165.00   0.50    1.10    --   96.35 145.00 150.00  168
 55  \w     80.00 164.00   0.50    1.10    --   96.35  42.00 150.00  168
 56  \w     33.00 110.00   0.50    1.10    --   96.35-117.00-150.00  154
 57  \w     80.00 164.00   0.50    1.10    --   96.35  42.00 -60.00  168
 58  \w     29.00  83.00   0.50    1.10    --   96.35 -68.00 -90.00  108
 59  \w     81.00 167.00   0.50    1.10    --   96.35  25.00  90.00  172
 60  \w     99.00 160.00   0.50    1.10    --   96.35 117.00 150.00  122
 61  \w     81.00 165.00   0.50    1.10    --   96.35 145.00  90.00  168
 62  \w     28.00 105.00   0.50    1.10    --   96.35 -77.00  60.00  154
 63  \w     44.00 127.00   0.50    1.10    --   96.35-145.00  60.00  166
 64  \w     44.00 127.00   0.50    1.10    --   96.35-145.00  60.00  166
 65  \w     80.00 164.00   0.50    1.10    --   96.35  42.00 -90.00  168
 66  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00  90.00  190
 67  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 -90.00  190
 68  \w   -109.00 -17.00   0.50    0.23    --  -40.58 -66.00 -60.00  184
 69  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00  30.00  190
 70  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00   0.00  190
 71  \w   -109.00 -17.00   0.50    0.23    --  -40.58 -66.00   0.00  184
 72  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00  60.00  190
 73  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 120.00  190
 74  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00-180.00  190
 75  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 150.00  190
 76  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00 -30.00  190
 77  \w   -109.00 -14.00   0.50    0.23    --  -40.58 -77.00-120.00  190
 78  \w     17.00 109.00   0.50    0.23    --   40.58  66.00-180.00  184
 79  \w     17.00 109.00   0.50    0.23    --   40.58  66.00  30.00  184
 80  \w     14.00 109.00   0.50    0.23    --   40.58  77.00-120.00  190
 81  \w     14.00 109.00   0.50    0.23    --   40.58  77.00-150.00  190
 82  \w     14.00 109.00   0.50    0.23    --   40.58  77.00 -60.00  190
 83  \w   -151.00 -55.00   0.50    1.10    --  -82.50 -77.00-180.00  192
 84  \w     72.00 164.00   0.50    1.10    --   96.35  68.00  90.00  184
 85  \w     77.00 163.00   0.50    1.10    --   96.35  50.00  30.00  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      -0.1822177000
_diffrn_orient_matrix_UB_12      -0.0214338000
_diffrn_orient_matrix_UB_13      0.0017863000
_diffrn_orient_matrix_UB_21      0.0096112000
_diffrn_orient_matrix_UB_22      -0.1236239000
_diffrn_orient_matrix_UB_23      0.0328764000
_diffrn_orient_matrix_UB_31      0.0388356000
_diffrn_orient_matrix_UB_32      0.0943736000
_diffrn_orient_matrix_UB_33      0.0594910000
_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  0.0692
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41521
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.156
_diffrn_reflns_theta_min         3.902
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.693
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_description       needle
_exptl_crystal_F_000             784
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Solvent evaporation'
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         6986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0834P)^2^+0.4330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1364
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6207
_reflns_number_total             6986
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03591k2.cif
_cod_data_source_block           test-2
_cod_database_code               7135055
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N O'
_chemical_oxdiff_usercomment     100K
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.642
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00M(H00I,H00J), C00Q(H00A,H00B), C00S(H00L,H00M), C00W(H00C,H00D), C00Z(H00E,
 H00F), C010(H01L,H01M), C01E(H01A,H01E), C01G(H01R,H01S)
2.b Aromatic/amide H refined with riding coordinates:
 N007(H007), N00A(H00G), C00H(H00H), C00K(H00K), C00R(H00R), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C019(H019), C01A(H01Q), C01B(H01B),
 C01C(H01C), C01D(H01D)
2.c Idealised Me refined as rotating group:
 C013(H01N,H01O,H01P), C01F(H01F,H01G,H01H), C01H(H01T,H01U,H01V), C01I(H01I,
 H01J,H01K)
;
_olex2_submission_original_sample_id HyBu
_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 1.662
_oxdiff_exptl_absorpt_empirical_full_min 0.439