Perfluoroarene-arene interaction cocrystal of perfluorocarbazoles toward IEF-enhanced photocatalysis.
Hu, Wenbo; Li, Heng; Yuan, Bingxin; Chemical science 16 (2025) 13794–13806; doi:10.1039/d5sc02837j

data_1574917
_publ_section_title
;
 Perfluoroarene-arene interaction cocrystal of perfluorocarbazoles toward
 IEF-enhanced photocatalysis.
;
_journal_issue                   30
_journal_name_full               'Chemical science'
_journal_page_first              13794
_journal_page_last               13806
_journal_paper_doi               10.1039/d5sc02837j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C18 F13 N'
_chemical_formula_sum            'C18 F13 N'
_chemical_formula_weight         477.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     iterative
_audit_creation_date             2024-01-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-02-21 deposited with the CCDC.	2025-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.441(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6247(10)
_cell_length_b                   13.0336(6)
_cell_length_c                   8.6155(6)
_cell_measurement_reflns_used    1384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      69.8680
_cell_measurement_theta_min      4.6020
_cell_volume                     1584.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.81a (Rigaku OD, 2023)'
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2312
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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   -106.00   4.00   1.00    1.00    --  -33.50 -19.00 -90.00  110
  2  \w    -52.00  35.00   1.00    1.00    --  -33.50  57.00  90.00   87
  3  \w    -98.00 -52.00   1.00    1.00    --  -33.50 -57.00 150.00   46
  4  \w     -8.00  38.00   1.00    1.00    --  -33.50  19.00-120.00   46
  5  \w      3.00  53.00   1.00    1.00    --   36.47 -99.00 -90.00   50
  6  \w     61.00 106.00   1.00    1.00    --   36.47 178.00 -90.00   45
  7  \w    103.00 129.00   1.00    3.00    --  108.00  77.00 -90.00   26
  8  \w    106.00 170.00   1.00    3.00    --  108.00 111.00 -30.00   64
  9  \w    104.00 169.00   1.00    3.00    --  108.00 111.00 120.00   65
 10  \w    103.00 176.00   1.00    3.00    --  108.00  77.00 -60.00   73
 11  \w    107.00 147.00   1.00    3.00    --  108.00 111.00  30.00   40
 12  \w     69.00 107.00   1.00    3.00    --  108.00 -94.00   0.00   38
 13  \w    147.00 173.00   1.00    3.00    --  108.00  77.00 -90.00   26
 14  \w     53.00  99.00   1.00    3.00    --  108.00 -94.00-120.00   46
 15  \w    119.00 149.00   1.00    3.00    --  108.00 -15.00 -30.00   30
 16  \w     44.00 114.00   1.00    3.00    --  108.00 -15.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0410981421
_diffrn_orient_matrix_UB_12      0.0818655332
_diffrn_orient_matrix_UB_13      0.0780372022
_diffrn_orient_matrix_UB_21      0.1010220398
_diffrn_orient_matrix_UB_22      0.0296268120
_diffrn_orient_matrix_UB_23      0.1295749233
_diffrn_orient_matrix_UB_31      0.0046354736
_diffrn_orient_matrix_UB_32      0.0799789234
_diffrn_orient_matrix_UB_33      -0.1278276469
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2828
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.017
_diffrn_reflns_theta_max         67.017
_diffrn_reflns_theta_min         4.619
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.81a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.001
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.138
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         1412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0730P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1067
_reflns_number_total             1412
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc02837j2.cif
_cod_data_source_block           20240108_auto
_cod_depositor_comments
'Adding full bibliography for 1574914--1574918.cif.'
_cod_database_code               1574917
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C18H12NF8
_shelx_estimated_absorpt_t_max   0.818
_shelx_estimated_absorpt_t_min   0.718
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              89019
_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 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.760