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_1573802
_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      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             2022-12-19
_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                 105.735(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.4113(2)
_cell_length_b                   11.9596(2)
_cell_length_c                   8.1538(2)
_cell_measurement_reflns_used    3241
_cell_measurement_temperature    292.63(10)
_cell_measurement_theta_max      73.9830
_cell_measurement_theta_min      5.4810
_cell_volume                     789.50(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.104a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.63(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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    -45.00  17.00   1.00    1.00    --    0.00 -57.00  30.00   62
  2  \w    -82.00 -48.00   1.00    1.00    --    0.00 -19.00  90.00   34
  3  \w     44.00  88.00   1.00    1.00    --    0.00  19.00  30.00   44
  4  \w    -87.00 -60.00   1.00    1.00    --    0.00 -57.00  30.00   27
  5  \w     -5.00  22.00   1.00    1.00    --    0.00  19.00  30.00   27
  6  \w    -15.00  15.00   1.00    1.00    --    0.00 -19.00  90.00   30
  7  \w     36.00 118.00   1.00    3.00    --   95.80 -82.00 -60.00   82
  8  \w      6.00 128.00   1.00    3.00    --   95.80 -82.00-150.00  122
  9  \w     28.00  65.00   1.00    3.00    --   95.80 -61.00 150.00   37
 10  \w     76.00 183.00   1.00    3.00    --   95.80  45.00-120.00  107
 11  \w     92.00 128.00   1.00    3.00    --   95.80 -82.00  90.00   36
 12  \w     72.00 119.00   1.00    3.00    --   95.80 -61.00 -60.00   47
 13  \w     75.00 184.00   1.00    3.00    --   95.80  45.00 -90.00  109
 14  \w      6.00  89.00   1.00    3.00    --   95.80 -15.00 -60.00   83
 15  \w     69.00 128.00   1.00    3.00    --   95.80 -82.00  30.00   59
 16  \w     16.00  43.00   1.00    3.00    --   95.80 -61.00 -60.00   27
 17  \w     15.00  76.00   1.00    3.00    --   95.80 -82.00  90.00   61
 18  \w     12.00 107.00   1.00    3.00    --   95.80 -30.00 -60.00   95
 19  \w     37.00  63.00   1.00    3.00    --   95.80 -82.00 120.00   26
 20  \w     80.00 105.00   1.00    3.00    --   95.80 -82.00 120.00   25
 21  \w     62.00  95.00   1.00    3.00    --   95.80 -61.00-180.00   33
 22  \w    148.00 185.00   1.00    3.00    --   95.80  77.00 -90.00   37
;
_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      -0.1549038000
_diffrn_orient_matrix_UB_12      -0.0163135000
_diffrn_orient_matrix_UB_13      -0.1502245000
_diffrn_orient_matrix_UB_21      0.0033319000
_diffrn_orient_matrix_UB_22      0.1249107000
_diffrn_orient_matrix_UB_23      -0.0450901000
_diffrn_orient_matrix_UB_31      0.1105406000
_diffrn_orient_matrix_UB_32      -0.0267568000
_diffrn_orient_matrix_UB_33      -0.1179228000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6680
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.056
_diffrn_reflns_theta_max         67.056
_diffrn_reflns_theta_min         6.603
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.104a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       block
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.127
_refine_diff_density_rms         0.024
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0388
_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^)+(0.0399P)^2^+0.1561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1252
_reflns_number_total             1392
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc07982e2.cif
_cod_data_source_block           exp_3001_autored
_cod_depositor_comments
'Adding full bibliography for 1573801--1573804.cif.'
_cod_database_code               1573802
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.889
_shelx_estimated_absorpt_t_min   0.818
_reflns_odcompleteness_completeness 100.00
_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.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9)
;
_shelx_res_checksum              93640
_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 1.556
_oxdiff_exptl_absorpt_empirical_full_min 0.644