Dynamic organic crystals as exceptionally efficient artificial natural light-harvesting actuators.
Zhu, Jiaxuan; Wu, Wenbo; Qi, Haoqiang; Yao, Yutong; Yu, Hui; Huang, Xin; Wang, Na; Wang, Ting; Hao, Hongxun; Chemical science 15 (2024) 18617–18626; doi:10.1039/d4sc05684a

data_1572859
_publ_section_title
;
 Dynamic organic crystals as exceptionally efficient artificial natural
 light-harvesting actuators.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18617
_journal_page_last               18626
_journal_paper_doi               10.1039/d4sc05684a
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C16 H16 Cl N3 O'
_chemical_formula_sum            'C16 H16 Cl N3 O'
_chemical_formula_weight         301.77
_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             2024-04-11
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-24 deposited with the CCDC.	2024-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                99.161(3)
_cell_angle_beta                 96.187(3)
_cell_angle_gamma                90.692(3)
_cell_formula_units_Z            2
_cell_length_a                   5.2898(2)
_cell_length_b                   7.8669(3)
_cell_length_c                   17.5590(6)
_cell_measurement_reflns_used    4635
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      71.7470
_cell_measurement_theta_min      2.5870
_cell_volume                     716.87(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.104a (Rigaku OD, 2023)'
_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      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.934
_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     37.00  81.00   0.50    0.05    --   36.12-143.00 -30.00   88
  2  \w     93.00 120.00   0.50    0.05    --  108.45-143.00 -30.00   54
  3  \w     39.00  98.00   0.50    0.05    --   36.12-127.00 138.00  118
  4  \w     83.00 111.00   0.50    0.05    --  108.45-127.00 138.00   56
  5  \w     30.00  74.00   0.50    0.05    --  108.45-127.00 138.00   88
  6  \w     39.00  64.00   0.50    0.05    --  108.45 -61.00 150.00   50
  7  \w     41.00  81.00   0.50    0.05    --  108.45 -77.00  30.00   80
  8  \w     32.00  86.00   0.50    0.05    --  108.45 -77.00-150.00  108
  9  \w     50.00 103.00   0.50    0.05    --  108.45 -77.00 -90.00  106
 10  \w     49.00  75.00   0.50    0.05    --  108.45 -77.00 -60.00   52
 11  \w     -2.00 115.00   0.50    0.05    --   36.12  37.00 150.00  234
 12  \w     98.00 123.00   0.50    0.05    --  108.45 143.00  24.00   50
 13  \w    113.00 144.00   0.50    0.05    --  108.45 179.00 -30.00   62
 14  \w    118.00 145.00   0.50    0.05    --  108.45 179.00-120.00   54
 15  \w     77.00 105.00   0.50    0.05    --  108.45 127.00-145.00   56
 16  \w     45.00  77.00   0.50    0.05    --  108.45 179.00-120.00   64
 17  \w     53.00  97.00   0.50    0.05    --  108.45 179.00 -30.00   88
 18  \w    130.00 169.00   0.50    0.05    --  108.45 111.00  90.00   78
 19  \w     88.00 117.00   0.50    0.05    --  108.45 111.00  90.00   58
 20  \w    -42.00  22.00   0.50    0.05    --   36.12 -19.00 -30.00  128
 21  \w    -43.00  17.00   0.50    0.05    --   36.12 -19.00-150.00  120
 22  \w    -50.00 -15.00   0.50    0.05    --   36.12 -19.00-180.00   70
 23  \w   -151.00-124.00   0.50    0.05    -- -100.00 -94.00 -90.00   54
 24  \w   -116.00 -88.00   0.50    0.05    -- -100.00 -94.00 -90.00   56
 25  \w   -125.00 -74.00   0.50    0.05    --  -36.12-179.00  60.00  102
 26  \w   -101.00 -70.00   0.50    0.05    -- -100.00-143.00 -30.00   62
 27  \w   -171.00 -68.00   0.50    0.05    -- -100.00 -61.00  60.00  206
 28  \w   -163.00 -68.00   0.50    0.05    -- -100.00 -61.00  30.00  190
 29  \w   -151.00-126.00   0.50    0.05    -- -100.00-127.00 138.00   50
 30  \w    -54.00 -20.00   0.50    0.05    -- -100.00  45.00 -30.00   68
 31  \w    -53.00 -20.00   0.50    0.05    -- -100.00  45.00  30.00   66
 32  \w    -52.00 -21.00   0.50    0.05    -- -100.00  45.00   0.00   62
 33  \w   -102.00 -55.00   0.50    0.05    -- -100.00  77.00-150.00   94
 34  \w    -54.00 -19.00   0.50    0.05    -- -100.00  45.00-180.00   70
 35  \w    -46.00 -21.00   0.50    0.05    -- -100.00  77.00-150.00   50
 36  \w    -64.00 -31.00   0.50    0.05    -- -100.00 127.00-145.00   66
 37  \w    -88.00 -54.00   0.50    0.05    -- -100.00 179.00 -90.00   68
 38  \w   -150.00 -92.00   0.50    0.05    -- -100.00 179.00 -90.00  116
 39  \w   -120.00 -68.00   0.50    0.05    -- -100.00 143.00  24.00  104
 40  \w   -108.00 -48.00   0.50    0.05    -- -100.00 179.00  30.00  120
 41  \w    -95.00 -70.00   0.50    0.05    --  -36.12 143.00  24.00   50
 42  \w    -77.00 -50.00   0.50    0.05    --  -36.12 127.00-145.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0092387000
_diffrn_orient_matrix_UB_12      0.0268948000
_diffrn_orient_matrix_UB_13      0.0891118000
_diffrn_orient_matrix_UB_21      -0.1452695000
_diffrn_orient_matrix_UB_22      -0.1731899000
_diffrn_orient_matrix_UB_23      -0.0054478000
_diffrn_orient_matrix_UB_31      0.2543651000
_diffrn_orient_matrix_UB_32      -0.0930758000
_diffrn_orient_matrix_UB_33      0.0051009000
_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  0.0243
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5886
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.149
_diffrn_reflns_theta_min         2.565
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.104a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0359
_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^)+(0.0676P)^2^+0.1778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1059
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2481
_reflns_number_total             2655
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc05684a11.cif
_cod_data_source_block           form_I
_cod_depositor_comments
'Adding full bibliography for 1572859--1572860.cif.'
_cod_database_code               1572859
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N003(H003), C007(H007), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D),
 C00E(H00E), C00H(H00H), C00I(H00I), C00J(H00J)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00F,H00G), C00L(H00K,H00L,H00M)
;
_shelx_res_checksum              55373
_shelx_hkl_checksum              99695
_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 1.880
_oxdiff_exptl_absorpt_empirical_full_min 0.567