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_1565526
_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         'C12 H4 N4, C16 H10'
_chemical_formula_sum            'C28 H14 N4'
_chemical_formula_weight         406.43
_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                 102.395(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1725(3)
_cell_length_b                   10.0841(4)
_cell_length_c                   14.7504(5)
_cell_measurement_reflns_used    1532
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.0720
_cell_measurement_theta_min      5.3550
_cell_volume                     1042.00(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4098
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details
;
  1 omega  -47.00   24.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
    -      -40.9302   38.0000   60.0000 71

  2 omega   -4.00   82.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
    -       40.9302  -99.0000 -120.0000 86

  3 omega   34.00   98.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -45.0000  -60.0000 64

  4 omega   69.00  102.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -95.0000  -30.0000 33

  5 omega   68.00   98.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -95.0000   60.0000 30

  6 omega   68.00  107.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -95.0000  120.0000 39

  7 omega   41.00   94.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -45.0000   90.0000 53

  8 omega   26.00   62.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -95.0000  120.0000 36

  9 omega   25.00  166.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -15.0000    0.0000 141

 10 omega   26.00   65.00   1.0000   74.5200
omega____ theta____ kappa____ phi______ frames
    -      108.3813  -95.0000  -30.0000 39

 11 omega -110.00  -34.00   1.0000   18.6300
omega____ theta____ kappa____ phi______ frames
    -      -40.9302  -38.0000 -120.0000 76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0576418000
_diffrn_orient_matrix_UB_12      0.0016126000
_diffrn_orient_matrix_UB_13      -0.1068948000
_diffrn_orient_matrix_UB_21      -0.0012390000
_diffrn_orient_matrix_UB_22      0.1526440000
_diffrn_orient_matrix_UB_23      0.0012638000
_diffrn_orient_matrix_UB_31      0.2121914000
_diffrn_orient_matrix_UB_32      0.0012417000
_diffrn_orient_matrix_UB_33      -0.0052137000
_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  0.0180
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            3991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.206
_diffrn_reflns_theta_min         5.354
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description
;
;
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.873
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.542
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.542
_refine_ls_R_factor_all          0.1074
_refine_ls_R_factor_gt           0.0950
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3333
_refine_ls_wR_factor_ref         0.3622
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1626
_reflns_number_total             2063
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c09151_si_004.cif
_cod_data_source_block           20201111b
_cod_database_code               1565526
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         ' C H N '
_chemical_oxdiff_usercomment     'C H N '
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C14(H14), C3(H3), C13(H13), C2(H2), C16(H16)
;
_shelx_res_checksum              95960
_shelx_hkl_checksum              45727
_olex2_submission_special_instructions 'No special instructions were received'