Dual-rotor strategy for organic cocrystals with enhanced near-infrared photothermal conversion
Wen, Xinyi; Shao, Yixin; Chen, Ye-Tao; He, Jiaxing; Chen, Shun-Li; Dang, Li; Li, Ming-De; RSC Advances 14 (2024) 4503–4508; doi:10.1039/D4RA00002A

data_7248091
_publ_section_title
;
 Dual-rotor strategy for organic cocrystals with enhanced near-infrared
 photothermal conversion
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              4503
_journal_page_last               4508
_journal_paper_doi               10.1039/D4RA00002A
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C12 H4 N4, C16 H14'
_chemical_formula_sum            'C28 H18 N4'
_chemical_formula_weight         410.46
_chemical_name_systematic        DTQ
_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             2023-03-04
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-03-04 deposited with the CCDC.	2024-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                102.064(4)
_cell_angle_beta                 90.087(3)
_cell_angle_gamma                96.951(4)
_cell_formula_units_Z            2
_cell_length_a                   6.7935(3)
_cell_length_b                   8.9755(4)
_cell_length_c                   17.3317(7)
_cell_measurement_reflns_used    6197
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.6390
_cell_measurement_theta_min      6.1860
_cell_volume                     1025.47(8)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.954
_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    -88.00 -45.00   0.50    0.50    --    0.00 -37.00 -60.00   86
  2  \w    -17.00  19.00   0.50    0.50    --    0.00 -37.00 -60.00   72
  3  \w     57.00  89.00   0.50    0.50    --    0.00  19.00 -60.00   64
  4  \w    -19.00  43.00   0.50    0.50    --    0.00  19.00 -60.00  124
  5  \w      0.00  36.00   0.50    1.26    --   89.30 -61.00-180.00   72
  6  \w     40.00 114.00   0.50    1.26    --   89.30 -61.00-180.00  148
  7  \w      2.00  83.00   0.50    1.26    --   89.30 -61.00  60.00  162
  8  \w     70.00 122.00   0.50    1.26    --   89.30 -82.00 -30.00  104
  9  \w     52.00 108.00   0.50    1.26    --   89.30 -61.00 -90.00  112
 10  \w      9.00  48.00   0.50    1.26    --   89.30 -82.00 -30.00   78
 11  \w     40.00 104.00   0.50    1.26    --   89.30 -30.00  30.00  128
 12  \w     18.00 107.00   0.50    1.26    --   89.30 -82.00-180.00  178
 13  \w     69.00 178.00   0.50    1.26    --   89.30  45.00  30.00  218
 14  \w      9.00  46.00   0.50    1.26    --   89.30 -61.00 -90.00   74
 15  \w    111.00 179.00   0.50    1.26    --   89.30  45.00   0.00  136
 16  \w     32.00  68.00   0.50    1.26    --   89.30 -82.00  60.00   72
 17  \w     82.00 115.00   0.50    1.26    --   89.30 -82.00  60.00   66
 18  \w    114.00 177.00   0.50    1.26    --   89.30  30.00 120.00  126
 19  \w     70.00  96.00   0.50    1.26    --   89.30  45.00   0.00   52
;
_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      0.0036423000
_diffrn_orient_matrix_UB_12      -0.1077332000
_diffrn_orient_matrix_UB_13      -0.0816783000
_diffrn_orient_matrix_UB_21      -0.0168510000
_diffrn_orient_matrix_UB_22      0.1361575000
_diffrn_orient_matrix_UB_23      -0.0399496000
_diffrn_orient_matrix_UB_31      0.2278843000
_diffrn_orient_matrix_UB_32      0.0337992000
_diffrn_orient_matrix_UB_33      0.0008704000
_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  0.0186
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8546
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.906
_diffrn_reflns_theta_min         5.078
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71069
_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            green
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_refine_diff_density_max         0.284
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         3769
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0670P)^2^+0.2567P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1103
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3510
_reflns_number_total             3769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra00002a2.cif
_cod_data_source_block           20211030d
_cod_database_code               7248091
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N '
_chemical_oxdiff_usercomment     'C H N'
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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:
 C005(H005), C006(H006), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N),
 C00O(H00O), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C00W(H00W)
2.b Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F)
;
_shelx_res_checksum              6599
_shelx_hkl_checksum              72682
_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 1.381
_oxdiff_exptl_absorpt_empirical_full_min 0.690