Signatures of the quantum spin liquid state in triangular-based zig-zag polyaromatic hydrocarbon radicals
Shen, Yongbing; Cui, Mengxing; Zhang, Haitao; Guo, Hanjie; Nakamura, Jumpei G.; Embs, Jan Peter; Zhao, Jinkui; Yamashita, Masahiro; Fu, Zhendong; Chemical Science 16 (2025) 6345–6354; doi:10.1039/D4SC08462D

data_1574063
_publ_section_title
;
 Signatures of the quantum spin liquid state in triangular-based zig-zag
 polyaromatic hydrocarbon radicals
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              6345
_journal_page_last               6354
_journal_paper_doi               10.1039/D4SC08462D
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C84 H69 Cs4 O3'
_chemical_formula_weight         1658.03
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-14 deposited with the CCDC.	2025-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                75.614(2)
_cell_angle_beta                 85.704(2)
_cell_angle_gamma                77.205(2)
_cell_formula_units_Z            2
_cell_length_a                   12.3931(3)
_cell_length_b                   13.0388(3)
_cell_length_c                   22.2180(7)
_cell_measurement_reflns_used    11586
_cell_measurement_temperature    90
_cell_measurement_theta_max      28.0820
_cell_measurement_theta_min      2.1720
_cell_volume                     3390.55(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.932
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18042
_diffrn_reflns_point_group_measured_fraction_full 0.932
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.918
_diffrn_reflns_theta_min         1.950
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.184
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1634
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.278
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         13060
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+5.9929P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11672
_reflns_number_total             13060
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08462d2.cif
_cod_data_source_block           170124
_cod_depositor_comments          'Adding full bibliography for 1574063.cif.'
_cod_database_code               1574063
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              58949