Unprecedented Improvement of Near-Infrared Photothermal Conversion Efficiency to 87.2% by Ultrafast Non-radiative Decay of Excited States of Self-Assembly Cocrystal.
Chen, Wenbin; Sun, Shanshan; Huang, Guanheng; Ni, Shaofei; Xu, Liang; Dang, Li; Phillips, David Lee; Li, Ming-De; The journal of physical chemistry letters 12 (2021) 5796–5801; doi:10.1021/acs.jpclett.1c01021

data_8000507
_publ_section_title
;
 Unprecedented Improvement of Near-Infrared Photothermal Conversion
 Efficiency to 87.2% by Ultrafast Non-radiative Decay of Excited States of
 Self-Assembly Cocrystal.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              5796
_journal_page_last               5801
_journal_paper_doi               10.1021/acs.jpclett.1c01021
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C10 H2 O6, C10 H16 N2'
_chemical_formula_sum            'C20 H18 N2 O6'
_chemical_formula_weight         382.36
_chemical_name_systematic        TMPD-PMDA
_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             2019-11-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                76.673(4)
_cell_angle_beta                 83.598(4)
_cell_angle_gamma                88.515(4)
_cell_formula_units_Z            1
_cell_length_a                   7.2332(4)
_cell_length_b                   7.8762(4)
_cell_length_c                   8.0903(4)
_cell_measurement_reflns_used    2629
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.7640
_cell_measurement_theta_min      5.7490
_cell_volume                     445.70(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.955
_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     42.00  85.00   0.50    0.50    --    0.00  38.00  60.00   86
  2  \w    -16.00  37.00   0.50    0.50    --    0.00  38.00  60.00  106
  3  \w     54.00  80.00   0.50    0.50    --    0.00  38.00 -90.00   52
  4  \w    -18.00  42.00   0.50    0.50    --    0.00  19.00   0.00  120
  5  \w    -10.00  23.00   0.50    0.50    --    0.00  38.00 -90.00   66
  6  \w     27.00  89.00   0.50    2.50    --   95.80 -82.00 -60.00  124
  7  \w     14.00 101.00   0.50    2.50    --   95.80 -61.00   0.00  174
  8  \w      9.00  35.00   0.50    2.50    --   95.80 -82.00-180.00   52
  9  \w      6.00  80.00   0.50    2.50    --   95.80 -30.00  90.00  148
 10  \w     96.00 122.00   0.50    2.50    --   95.80 -82.00-180.00   52
 11  \w      7.00 106.00   0.50    2.50    --   95.80 -30.00-180.00  198
 12  \w     12.00  49.00   0.50    2.50    --   95.80 -82.00  90.00   74
 13  \w     67.00 125.00   0.50    2.50    --   95.80 -82.00  90.00  116
 14  \w     18.00  48.00   0.50    2.50    --   95.80 -77.00   0.00   60
 15  \w     86.00 124.00   0.50    2.50    --   95.80 -77.00-120.00   76
 16  \w     25.00  50.00   0.50    2.50    --   95.80 -77.00-120.00   50
 17  \w     94.00 120.00   0.50    2.50    --   95.80 -82.00 -60.00   52
 18  \w     85.00 121.00   0.50    2.50    --   95.80 -77.00   0.00   72
 19  \w     65.00  92.00   0.50    2.50    --   95.80 -82.00-180.00   54
 20  \w     85.00 175.00   0.50    2.50    --   95.80   0.00 150.00  180
 21  \w     13.00  38.00   0.50    2.50    --   95.80 -61.00  60.00   50
 22  \w     89.00 115.00   0.50    2.50    --   95.80 -61.00  60.00   52
 23  \w      7.00  50.00   0.50    2.50    --   95.80 -61.00-180.00   86
 24  \w     63.00  88.00   0.50    2.50    --   95.80 -61.00-180.00   50
 25  \w     30.00  61.00   0.50    2.50    --   95.80   0.00 150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0717067000
_diffrn_orient_matrix_UB_12      -0.0067564000
_diffrn_orient_matrix_UB_13      -0.1849641000
_diffrn_orient_matrix_UB_21      -0.0379599000
_diffrn_orient_matrix_UB_22      0.1968618000
_diffrn_orient_matrix_UB_23      -0.0590163000
_diffrn_orient_matrix_UB_31      0.1983706000
_diffrn_orient_matrix_UB_32      0.0400655000
_diffrn_orient_matrix_UB_33      0.0324949000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3909
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.278
_diffrn_reflns_theta_min         5.653
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       needle
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0438
_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^)+(0.0687P)^2^+0.0447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1105
_refine_ls_wR_factor_ref         0.1137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1583
_reflns_number_total             1733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1c01021_si_002.cif
_cod_data_source_block           181130g
_cod_depositor_comments          'Adding full bibliography for 8000507.cif.'
_cod_database_code               8000507
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N'
_reflns_odcompleteness_completeness 99.44
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00A(H00A)
2.b Idealised Me refined as rotating group:
 C00D(H00B,H00C,H00D), C00E(H00E,H00F,H00G)
;
_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 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.581