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_1565525
_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         'C16 H10, C6 N4'
_chemical_formula_sum            'C22 H10 N4'
_chemical_formula_weight         330.34
_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                 92.458(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.97980(10)
_cell_length_b                   7.25230(10)
_cell_length_c                   14.3587(2)
_cell_measurement_reflns_used    2893
_cell_measurement_temperature    299.98(10)
_cell_measurement_theta_max      73.7040
_cell_measurement_theta_min      3.0890
_cell_volume                     830.201(19)
_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      air
_diffrn_ambient_temperature      299.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_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    -22.00   5.00   0.50    0.50    --    0.00 -19.00  60.00   54
  2  \w    -48.00 -14.00   0.50    0.50    --    0.00 -57.00 -60.00   68
  3  \w    -74.00  21.00   0.50    0.50    --    0.00 -57.00   0.00  190
  4  \w    -76.00 -39.00   0.50    0.50    --    0.00 -19.00  60.00   74
  5  \w    123.00 185.00   0.50    0.50    --   95.80  45.00 120.00  124
  6  \w      8.00  75.00   0.50    0.50    --   95.80 -15.00 -30.00  134
  7  \w     69.00 113.00   0.50    0.50    --   95.80 -77.00  60.00   88
  8  \w    126.00 184.00   0.50    0.50    --   95.80  77.00-120.00  116
  9  \w     59.00 125.00   0.50    0.50    --   95.80 -82.00 -90.00  132
 10  \w     76.00 102.00   0.50    0.50    --   95.80  45.00 120.00   52
 11  \w     70.00 111.00   0.50    0.50    --   95.80  77.00-120.00   82
 12  \w     13.00 107.00   0.50    0.50    --   95.80 -15.00 150.00  188
 13  \w     56.00 120.00   0.50    0.50    --   95.80 -77.00 120.00  128
;
_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      -0.0356886000
_diffrn_orient_matrix_UB_12      -0.2001079000
_diffrn_orient_matrix_UB_13      -0.0307036000
_diffrn_orient_matrix_UB_21      0.0099114000
_diffrn_orient_matrix_UB_22      0.0583403000
_diffrn_orient_matrix_UB_23      -0.1027403000
_diffrn_orient_matrix_UB_31      0.1898219000
_diffrn_orient_matrix_UB_32      -0.0407676000
_diffrn_orient_matrix_UB_33      0.0042743000
_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  0.0201
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4199
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         5.549
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46614
_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            Black
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       Block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0578
_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^)+(0.0815P)^2^+0.2262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1500
_refine_ls_wR_factor_ref         0.1538
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1491
_reflns_number_total             1629
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c09151_si_003.cif
_cod_data_source_block           20210126a
_cod_database_code               1565525
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'N H C'
_chemical_oxdiff_usercomment     'N H C'
_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:
 C10(H10), C11(H11), C13(H13), C8(H8), C7(H7)
;
_shelx_res_checksum              62108
_shelx_hkl_checksum              9186
_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 2.090
_oxdiff_exptl_absorpt_empirical_full_min 0.490