Stable luminescent diphenylamine biphenylmethyl radicals with α-type D<sub>0</sub> → D<sub>1</sub> transition and antiferromagnetic properties.
Gao, Shengxiang; Wu, Chunxiao; Zhang, Ming; Li, Feng; Chemical science 16 (2025) 4668–4675; doi:10.1039/d4sc08026b

data_1573868
_publ_section_title
;
 Stable luminescent diphenylamine biphenylmethyl radicals with
 &#x3b1;-type D<sub>0</sub> &#x2192; D<sub>1</sub> transition and
 antiferromagnetic properties.
;
_journal_issue                   11
_journal_name_full               'Chemical science'
_journal_page_first              4668
_journal_page_last               4675
_journal_paper_doi               10.1039/d4sc08026b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C25 H10 Cl10 N'
_chemical_formula_weight         678.84
_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
;
2024-09-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                97.232(7)
_cell_angle_beta                 96.934(7)
_cell_angle_gamma                95.160(7)
_cell_formula_units_Z            2
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_cell_length_b                   8.8068(17)
_cell_length_c                   19.111(4)
_cell_measurement_reflns_used    9851
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.335
_cell_measurement_theta_min      2.575
_cell_volume                     1368.7(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44359
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         2.345
_exptl_absorpt_coefficient_mu    1.037
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       block
_exptl_crystal_F_000             674
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0460P)^2^+2.2003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1431
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5052
_reflns_number_total             6268
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08026b2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 1573868--1573869.cif.'
_cod_database_code               1573868
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              1566
_shelx_hkl_checksum              62043