Lateral π-extended helical nanographenes with large spin polarization.
Niu, Wenhui; Fang, Chi; Tang, Likun; Unsal, Elif; Fu, Yubin; Deka, Jitul; Liu, Fupin; Popov, Alexey A.; Wu, Fupeng; Shi, Huanhuan; Komber, Hartmut; Dianat, Arezoo; Gutierrez, Rafael; Ma, Ji; Sang, Yutao; Cuniberti, Gianaurelio; Parkin, Stuart S. P.; Chemical science 16 (2025) 21446–21453; doi:10.1039/d5sc03887a

data_1575410
_publ_section_title
;
 Lateral &#x3c0;-extended helical nanographenes with large spin
 polarization.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              21446
_journal_page_last               21453
_journal_paper_doi               10.1039/d5sc03887a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C258 H202'
_chemical_formula_weight         3302.18
_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-2019/2
_audit_update_record
;
2024-12-20 deposited with the CCDC.	2025-08-13 downloaded from the CCDC.
;
_cell_angle_alpha                103.49(3)
_cell_angle_beta                 94.55(3)
_cell_angle_gamma                112.42(3)
_cell_formula_units_Z            2
_cell_length_a                   17.520(4)
_cell_length_b                   19.890(4)
_cell_length_c                   34.140(7)
_cell_measurement_reflns_used    97176
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.511
_cell_measurement_theta_min      1.249
_cell_volume                     10505(5)
_computing_cell_refinement       XDS
_computing_data_collection       XDS
_computing_data_reduction        XDS
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  PILATUS
_diffrn_measurement_method       'phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1171
_diffrn_reflns_av_unetI/netI     0.1003
_diffrn_reflns_Laue_measured_fraction_full 0.891
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            97176
_diffrn_reflns_point_group_measured_fraction_full 0.891
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.511
_diffrn_reflns_theta_max         25.511
_diffrn_reflns_theta_min         1.249
_diffrn_source                   'BESSY BL MX-14.1'
_exptl_absorpt_coefficient_mu    0.071
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.044
_exptl_crystal_description       block
_exptl_crystal_F_000             3500
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2377
_refine_ls_number_reflns         26934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1765
_refine_ls_R_factor_gt           0.0908
_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^)+(0.1528P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2354
_refine_ls_wR_factor_ref         0.2873
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11013
_reflns_number_total             26934
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03887a2.cif
_cod_data_source_block           4053
_cod_depositor_comments          'Adding full bibliography for 1575410.cif.'
_cod_original_cell_volume        10505(4)
_cod_database_code               1575410
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.996
_shelx_estimated_absorpt_t_max   0.999
_shelx_res_checksum              37596
_shelx_fab_checksum              76037