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_1573869
_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_moiety         'C25 H14 Cl6 N'
_chemical_formula_sum            'C25 H14 Cl6 N'
_chemical_formula_weight         541.07
_chemical_name_systematic        2PhN-BTM
_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     iterative
_audit_creation_date             2024-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-09-16 deposited with the CCDC.	2025-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.423(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4717(16)
_cell_length_b                   8.3566(9)
_cell_length_c                   17.0028(18)
_cell_measurement_reflns_used    9595
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      27.521
_cell_measurement_theta_min      2.731
_cell_volume                     2276.5(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      125.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            64972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.496
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  27.521
_exptl_absorpt_correction_T_min  2.731
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1092
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5228
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0248
_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^)+(0.0203P)^2^+1.7507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0595
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4808
_reflns_number_total             5228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08026b2.cif
_cod_data_source_block           mo
_cod_depositor_comments
'Adding full bibliography for 1573868--1573869.cif.'
_cod_database_code               1573869
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C16(H16), C19(H19), C22(H22), C24(H24), C25(H25), C26(H26)
;
_olex2_exptl_crystal_mounting_method no
_olex2_submission_original_sample_id 2PhN-BTM
_olex2_submission_special_instructions 'No special instructions were received'