On the nature of the triplet electronic states of naphthalene dimers.
Martinez-Fernandez, L; Wu, Peicong; Bao, Lin-Tao; Wang, Xueli; Zhang, Rui-Hua; Wang, Wei; Yang, Hai-Bo; Chen, Jinquan; Improta, R.; Chemical science 16 (2025) 4469–4479; doi:10.1039/d4sc07982e

data_1573804
_publ_section_title
;
 On the nature of the triplet electronic states of naphthalene dimers.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4469
_journal_page_last               4479
_journal_paper_doi               10.1039/d4sc07982e
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C24 H20'
_chemical_formula_sum            'C24 H20'
_chemical_formula_weight         308.40
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-11
_audit_creation_method
; 
Olex2 1.3 
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408) 
;
_audit_update_record
;
2024-11-25 deposited with the CCDC.	2025-01-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9248(3)
_cell_length_b                   8.9248(3)
_cell_length_c                   20.831(2)
_cell_measurement_reflns_used    3447
_cell_measurement_temperature    293(1)
_cell_measurement_theta_max      63.4140
_cell_measurement_theta_min      4.9660
_cell_volume                     1659.23(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_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    -89.00 -38.00   1.00    2.00    --    0.00 -37.00 -60.00   51 
  2  \w     50.00  81.00   1.00    2.00    --    0.00  77.00 -60.00   31 
  3  \w    -22.00  11.00   1.00    2.00    --    0.00 -37.00 150.00   33 
  4  \w    -33.00  18.00   1.00    2.00    --    0.00 -37.00 -60.00   51 
  5  \w    -24.00  24.00   1.00    2.00    --    0.00 -19.00  60.00   48 
  6  \w    -29.00  36.00   1.00    2.00    --    0.00  77.00 -60.00   65 
  7  \w    -88.00 -32.00   1.00    2.00    --    0.00 -19.00  60.00   56 
  8  \w    -73.00 -47.00   1.00    2.00    --    0.00 -19.00   0.00   26 
  9  \w     82.00 170.00   1.00    2.00    --   95.80  15.00 -30.00   88 
 10  \w     46.00 127.00   1.00    2.00    --   95.80 -82.00 150.00   81 
 11  \w     75.00 184.00   1.00    2.00    --   95.80  45.00  30.00  109 
 12  \w     77.00 182.00   1.00    2.00    --   95.80  45.00   0.00  105 
 13  \w     79.00 105.00   1.00    2.00    --   95.80 -82.00  90.00   26 
 14  \w     30.00  93.00   1.00    2.00    --   95.80 -61.00 -90.00   63 
 15  \w     73.00  99.00   1.00    2.00    --   95.80 -82.00 -60.00   26 
 16  \w     87.00 128.00   1.00    2.00    --   95.80 -82.00-150.00   41 
 17  \w    115.00 172.00   1.00    2.00    --   95.80  45.00  60.00   57 
 18  \w     18.00 116.00   1.00    2.00    --   95.80 -61.00 150.00   98 
 19  \w     35.00 127.00   1.00    2.00    --   95.80 -82.00  30.00   92 
 20  \w     46.00 119.00   1.00    2.00    --   95.80 -82.00 -90.00   73 
 21  \w     10.00 108.00   1.00    2.00    --   95.80 -82.00 -30.00   98 
 22  \w     36.00 116.00   1.00    2.00    --   95.80 -61.00  30.00   80 
 23  \w     12.00 118.00   1.00    2.00    --   95.80 -15.00  60.00  106 
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1461821000
_diffrn_orient_matrix_UB_12      -0.0634993000
_diffrn_orient_matrix_UB_13      -0.0284189000
_diffrn_orient_matrix_UB_21      0.0523527000
_diffrn_orient_matrix_UB_22      -0.0444671000
_diffrn_orient_matrix_UB_23      0.0678001000
_diffrn_orient_matrix_UB_31      -0.0753588000
_diffrn_orient_matrix_UB_32      -0.1543135000
_diffrn_orient_matrix_UB_33      -0.0078696000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18939
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         5.392
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020) 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.076
_refine_diff_density_min         -0.095
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
; 
 Flack x determined using 363 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -1.0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         1695
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.456
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0547
_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^)+(0.0950P)^2^+0.0740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1878
_reflns_Friedel_coverage         0.601
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                1214
_reflns_number_total             1695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07982e2.cif
_cod_data_source_block           exp_2938
_cod_depositor_comments
'Adding full bibliography for 1573801--1573804.cif.'
_cod_original_cell_volume        1659.26(19)
_cod_database_code               1573804
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.903
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
; 
1. Fixed Uiso 
 At 1.2 times of: 
  All C(H) groups, All C(H,H) groups 
2. Restrained distances 
 C2-C11 = C11-C12 = C12-C13 = C22-C23 = C23-C24 = C24-C8 
 1.54 with sigma of 0.01 
 C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C1 \\sim C5-C7 
\\sim C7-C8 \\sim C8-C9 \\sim C9- 
 C10 \\sim C10-C4 
 with sigma of 0.01 
 C1-C3 \\sim C2-C4 \\sim C3-C5 \\sim C4-C6 \\sim C5-C1 \\sim C6-C2 \\sim C5-C8 
\\sim C7-C9 \\sim C8-C10 \\sim C9- 
 C4 \\sim C10-C5 
 with sigma of 0.01 
 C11-C1 \\sim C11-C3 
 with sigma of 0.01 
 C13-C14 \\sim C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19 
\\sim C19-C20 \\sim C20-C21 
 \\sim C21-C22 \\sim C22-C17 
 with sigma of 0.01 
3. Uiso/Uaniso restraints and constraints 
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma 
for terminal atoms of 0.02 within 2A 
4. Others 
 Fixed Sof: C1(0.5) H1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) C5(0.5) C6(0.5) 
 H6(0.5) C7(0.5) H7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5) C11(0.5) 
 H11A(0.5) H11B(0.5) C12(0.5) H12A(0.5) H12B(0.5) C13(0.5) C14(0.5) H14(0.5) 
 C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) C18(0.5) C19(0.5) H19(0.5) 
 C20(0.5) H20(0.5) C21(0.5) H21(0.5) C22(0.5) C23(0.5) H23A(0.5) H23B(0.5) 
 C24(0.5) H24A(0.5) H24B(0.5) 
5.a Secondary CH2 refined with riding coordinates: 
 C11(H11A,H11B), C12(H12A,H12B), C23(H23A,H23B), C24(H24A,H24B) 
5.b Aromatic/amide H refined with riding coordinates: 
 C1(H1), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C14(H14), C15(H15), 
 C16(H16), C19(H19), C20(H20), C21(H21) 
;
_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 2.374
_oxdiff_exptl_absorpt_empirical_full_min 0.364