Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal Conversion in Donor–Acceptor Cocrystals
Chen, Ye-Tao; Chen, Wenbin; He, Jiaxing; Zhang, Guohui; Wen, Xinyi; Ran, Shuping; Deng, Ziqi; Zhu, Sheng; Li, Hailin; Ni, Shaofei; Chen, Shunli; Dang, Li; Li, Ming-De; The Journal of Physical Chemistry C 125 (2021) 25462–25469; doi:10.1021/acs.jpcc.1c09151

data_1565527
_publ_section_title
;
 Tailormade Nonradiative Rotation Tuning of the Near-Infrared Photothermal
 Conversion in Donor--Acceptor Cocrystals
;
_journal_issue                   46
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              25462
_journal_page_last               25469
_journal_paper_doi               10.1021/acs.jpcc.1c09151
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'C10 H2 N4, C16 H10'
_chemical_formula_sum            'C26 H12 N4'
_chemical_formula_weight         380.40
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-22
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.465(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.0091(4)
_cell_length_b                   9.4292(5)
_cell_length_c                   13.9875(8)
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8460
_cell_measurement_theta_min      5.6630
_cell_volume                     905.99(9)
_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 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_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     49.00  87.00   0.50    0.58    --    0.00  57.00 120.00   76
  2  \w    -16.00  69.00   0.50    0.58    --    0.00  40.00-160.00  170
  3  \w    -13.00  45.00   0.50    0.58    --    0.00  38.00 -90.00  116
  4  \w    -83.00 -58.00   0.50    0.58    --    0.00 -38.00 150.00   50
  5  \w    -21.00  39.00   0.50    0.58    --    0.00  57.00 120.00  120
  6  \w     52.00  78.00   0.50    0.58    --    0.00  38.00 -90.00   52
  7  \w     72.00 185.00   0.50    2.32    --   95.80  15.00-180.00  226
  8  \w     29.00  92.00   0.50    2.32    --   95.80 -61.00-150.00  126
  9  \w      9.00 112.00   0.50    2.32    --   95.80 -30.00 150.00  206
 10  \w     75.00 101.00   0.50    2.32    --   95.80 -82.00   0.00   52
 11  \w     29.00 126.00   0.50    2.32    --   95.80 -82.00-150.00  194
 12  \w      6.00  96.00   0.50    2.32    --   95.80 -61.00  60.00  180
 13  \w     15.00 115.00   0.50    2.32    --   95.80 -45.00 -90.00  200
 14  \w     11.00  38.00   0.50    2.32    --   95.80 -30.00   0.00   54
 15  \w     76.00 102.00   0.50    2.32    --   95.80 -82.00 150.00   52
 16  \w     13.00 125.00   0.50    2.32    --   95.80 -82.00  60.00  224
 17  \w     80.00 123.00   0.50    2.32    --   95.80 -82.00 -90.00   86
 18  \w      7.00 115.00   0.50    2.32    --   95.80 -61.00 -90.00  216
 19  \w      7.00  35.00   0.50    2.32    --   95.80 -82.00 -90.00   56
 20  \w     75.00 100.00   0.50    2.32    --   95.80 -30.00   0.00   50
 21  \w     89.00 115.00   0.50    2.32    --   95.80 -82.00  90.00   52
 22  \w     32.00 109.00   0.50    2.32    --   95.80 -30.00  60.00  154
 23  \w     85.00 110.00   0.50    2.32    --   95.80 -82.00 -30.00   50
;
_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      0.0526526000
_diffrn_orient_matrix_UB_12      -0.1543750000
_diffrn_orient_matrix_UB_13      0.0304263000
_diffrn_orient_matrix_UB_21      0.1792752000
_diffrn_orient_matrix_UB_22      0.0088126000
_diffrn_orient_matrix_UB_23      -0.0480584000
_diffrn_orient_matrix_UB_31      0.1240527000
_diffrn_orient_matrix_UB_32      0.0528431000
_diffrn_orient_matrix_UB_33      0.0969307000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7803
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.207
_diffrn_reflns_theta_min         5.695
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56343
_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            Orange
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       Stick
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0499
_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^)+(0.0996P)^2^+0.2762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1696
_reflns_number_total             1811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c09151_si_002.cif
_cod_data_source_block           20201110c
_cod_database_code               1565527
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N'
_chemical_oxdiff_usercomment     'C H N'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C12(H12), C3(H3), C1(H1), C13(H13), C2(H2)
;
_shelx_res_checksum              83644
_shelx_hkl_checksum              38229
_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 3.061
_oxdiff_exptl_absorpt_empirical_full_min 0.655