Abnormal homodirectional responses of magneto-phosphorescence and magneto-fluorescence in organic phosphorescent crystals under third-component doping.
Zhang, Wanlong; Zhang, Yongcheng; Chen, Zhiyan; Qin, Wei; Nanoscale 17 (2025) 26248–26256; doi:10.1039/d5nr03566j

data_1576091
_publ_section_title
;
 Abnormal homodirectional responses of magneto-phosphorescence and
 magneto-fluorescence in organic phosphorescent crystals under
 third-component doping.
;
_journal_issue                   45
_journal_name_full               Nanoscale
_journal_page_first              26248
_journal_page_last               26256
_journal_paper_doi               10.1039/d5nr03566j
_journal_volume                  17
_journal_year                    2025
_chemical_formula_moiety         'C8 Cl4 N2, C18 H12'
_chemical_formula_sum            'C26 H12 Cl4 N2'
_chemical_formula_weight         494.18
_chemical_name_systematic        'Tetrachlorophthalonitrile triphenylene'
_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_block_doi                 10.5517/ccdc.csd.cc2pgqtq
_audit_creation_date             2024-08-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-09-10 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.268(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7668(8)
_cell_length_b                   7.3556(3)
_cell_length_c                   18.3821(8)
_cell_measurement_reflns_used    5766
_cell_measurement_temperature    299.00
_cell_measurement_theta_max      61.093
_cell_measurement_theta_min      4.828
_cell_volume                     2154.20(17)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299.00
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11321
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        61.136
_diffrn_reflns_theta_max         61.136
_diffrn_reflns_theta_min         4.828
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    5.134
_exptl_absorpt_correction_T_max  0.7520
_exptl_absorpt_correction_T_min  0.5282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1111 before and 0.0384 after correction.
The Ratio of minimum to maximum transmission is 0.7024.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             1000
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3269
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0664
_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^)+(0.1225P)^2^+2.1682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2888
_reflns_number_total             3269
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nr03566j2.cif
_cod_data_source_block           cu_211210h_0m
_cod_depositor_comments
'Adding full bibliography for 1576090--1576091.cif.'
_cod_original_cell_volume        2154.20(16)
_cod_database_code               1576091
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C00F-C
 1.45 with sigma of 0.01
3. Others
 Sof(Cl00)=Sof(C11)=Sof(N30)=1-FVAR(1)
 Sof(Cl04)=Sof(N2)=Sof(C0)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U)
;
_shelx_res_checksum              18443
_olex2_submission_special_instructions 'No special instructions were received'