NIR-II photothermal conversion and imaging based on a cocrystal containing twisted components.
Li, Tao; Liu, Jia-Chuan; Liu, En-Ping; Liu, Bai-Tong; Wang, Jing-Yu; Liao, Pei-Yu; Jia, Jian-Hua; Feng, Yuanning; Tong, Ming-Liang; Chemical science 15 (2024) 1692–1699; doi:10.1039/d3sc03532h

data_1570409
_publ_section_title
;
 NIR-II photothermal conversion and imaging based on a cocrystal
 containing twisted components.
;
_journal_issue                   5
_journal_name_full               'Chemical science'
_journal_page_first              1692
_journal_page_last               1699
_journal_paper_doi               10.1039/d3sc03532h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C24 H4 Cl4 O6, 2(C6 H4 S4), C4 H8 O'
_chemical_formula_sum            'C40 H20 Cl4 O7 S8'
_chemical_formula_weight         1010.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-11-14 deposited with the CCDC.	2023-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.9065(3)
_cell_length_b                   15.4002(3)
_cell_length_c                   7.39430(10)
_cell_measurement_reflns_used    34780
_cell_measurement_temperature    298
_cell_measurement_theta_max      60.6520
_cell_measurement_theta_min      2.1140
_cell_volume                     2039.08(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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     35.00  98.00   0.50    1.00    --   73.84-111.00 -43.00  126
  2  \w     87.00 126.00   0.50    1.00    --   73.84 111.00  51.00   78
  3  \w    -98.00 -72.00   0.50    1.00    --  -75.09 111.00  51.00   52
  4  \w   -137.00 -86.00   0.50    1.00    --  -75.09-111.00 -43.00  102
  5  \w    -16.00  33.00   0.50    0.50    --   -0.62  19.00-150.00   98
  6  \w     39.00  75.00   0.50    0.50    --   -0.62  19.00-150.00   72
  7  \w    -14.00  62.00   0.50    0.50    --   -0.62  38.00  60.00  152
  8  \w    -21.00   4.00   0.50    0.50    --   14.00 101.00 149.33   50
  9  \w    -31.00  41.00   0.50    0.50    --   26.00 -49.00  -2.72  144
 10  \w     -2.00  23.00   0.50    0.50    --   30.00  95.00 167.79   50
 11  \w      8.00  33.00   0.50    1.00    --   38.00  90.00  32.40   50
 12  \w     13.00  38.00   0.50    1.00    --   42.00  89.00-176.14   50
 13  \w     13.00  38.00   0.50    1.00    --   42.00  91.00  76.02   50
 14  \w     23.00  63.00   0.50    1.00    --   46.00  76.00-108.17   80
 15  \w     86.00 117.00   0.50    1.00    --   46.00  76.00-108.17   62
 16  \w     26.00  88.00   0.50    1.00    --   50.00  78.00 -23.79  124
 17  \w     31.00  64.00   0.50    1.00    --   54.00  75.00 -53.69   66
 18  \w     30.00  56.00   0.50    1.00    --   54.00  77.00 104.22   52
 19  \w     72.00 122.00   0.50    1.00    --   54.00  77.00 104.22  100
 20  \w     32.00  73.00   0.50    1.00    --   54.00  74.00  37.25   82
 21  \w     34.00  64.00   0.50    1.00    --   58.00  78.00  52.08   60
 22  \w     35.00  60.00   0.50    1.00    --   58.00  76.00 127.25   50
 23  \w    101.00 129.00   0.50    1.00    --   58.00  76.00 127.25   56
 24  \w     38.00  63.00   0.50    1.00    --   62.00  78.00-165.15   50
 25  \w     38.00  75.00   0.50    1.00    --   62.00  77.00 -99.25   74
 26  \w     89.00 128.00   0.50    1.00    --   66.00  77.00 169.38   78
 27  \w     42.00  67.00   0.50    1.00    --   66.00  77.00 -22.27   50
 28  \w     82.00 108.00   0.50    1.00    --   66.00  77.00 137.85   52
 29  \w    114.00 139.00   0.50    1.00    --   66.00  77.00 -22.27   50
 30  \w    114.00 139.00   0.50    1.00    --   66.00  76.00-118.29   50
 31  \w     43.00  78.00   0.50    1.00    --   66.00  76.00-118.29   70
 32  \w     42.00  69.00   0.50    1.00    --   66.00  77.00 169.38   54
 33  \w     42.00  69.00   0.50    1.00    --   66.00  77.00 137.85   54
 34  \w    101.00 140.00   0.50    1.00    --   70.00  78.00 -21.11   78
 35  \w     46.00  78.00   0.50    1.00    --   70.00  78.00 -21.11   64
 36  \w     46.00 137.00   0.50    1.00    --   70.00  77.00 -54.63  182
 37  \w     46.00 141.00   0.50    1.00    --   70.00  78.00   0.72  190
 38  \w     47.00 130.00   0.50    1.00    --   70.00  76.00  58.61  166
 39  \w      2.00  70.00   0.50    1.00    --   73.84 -38.00 -30.00  136
 40  \w    100.00 126.00   0.50    1.00    --   73.84  77.00  30.00   52
 41  \w     50.00  86.00   0.50    1.00    --   73.84  77.00  30.00   72
 42  \w     50.00 131.00   0.50    1.00    --   73.84  77.00 -75.60  162
 43  \w     51.00 130.00   0.50    1.00    --   73.84  75.00 121.69  158
 44  \w     41.00  81.00   0.50    1.00    --   73.84-125.00 120.00   80
 45  \w      1.00  87.00   0.50    1.00    --   73.84 -57.00 -30.00  172
 46  \w     92.00 139.00   0.50    1.00    --   73.84  77.00-150.00   94
 47  \w     51.00 146.00   0.50    1.00    --   73.84  76.00-135.58  190
 48  \w     50.00 131.00   0.50    1.00    --   73.84  77.00-180.00  162
 49  \w     50.00  85.00   0.50    1.00    --   73.84  77.00-150.00   70
 50  \w     70.00  95.00   0.50    1.00    --   73.84 -77.00 150.00   50
 51  \w     41.00  67.00   0.50    1.00    --   73.84 -77.00 150.00   52
 52  \w     50.00 117.00   0.50    1.00    --   73.84  77.00  90.00  134
 53  \w   -110.00 -23.00   0.50    1.00    --  -75.09 125.00-150.00  174
 54  \w   -145.00 -79.00   0.50    1.00    --  -75.09-125.00-180.00  132
 55  \w   -140.00 -94.00   0.50    1.00    --  -75.09 -99.00  90.00   92
 56  \w   -140.00-107.00   0.50    1.00    --  -75.09-125.00  90.00   66
 57  \w   -108.00 -23.00   0.50    1.00    --  -75.09 125.00  90.00  170
 58  \w    -92.00 -20.00   0.50    1.00    --  -75.09 125.00 120.00  144
 59  \w    -67.00 -41.00   0.50    1.00    --  -75.09 111.00  51.00   52
;
_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      -0.0724273000
_diffrn_orient_matrix_UB_12      0.0046952000
_diffrn_orient_matrix_UB_13      0.0441405000
_diffrn_orient_matrix_UB_21      -0.0089388000
_diffrn_orient_matrix_UB_22      -0.0831888000
_diffrn_orient_matrix_UB_23      -0.0477915000
_diffrn_orient_matrix_UB_31      0.0164215000
_diffrn_orient_matrix_UB_32      -0.0247363000
_diffrn_orient_matrix_UB_33      0.1690907000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            59114
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.918
_diffrn_reflns_theta_min         3.291
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    4.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details
;
 Flack x determined using 1627 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.287(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1216P)^2^+0.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1774
_refine_ls_wR_factor_ref         0.1827
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                4194
_reflns_number_total             4692
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc03532h2.cif
_cod_data_source_block           56
_cod_depositor_comments
'Adding full bibliography for 1570409--1570410.cif.'
_cod_database_code               1570409
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C O N H S'
_shelx_estimated_absorpt_t_max   0.713
_shelx_estimated_absorpt_t_min   0.252
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     52.86
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00U(H00C,H00D)
2.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R)
;
_shelx_res_checksum              27064
_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 2.792
_oxdiff_exptl_absorpt_empirical_full_min 0.358