Phenphosphine-X(O, S, Se) locking multi-resonance thermally activated delayed fluorescence materials.
Hong, Xian-Fang; Wei, Yi; Xing, Hao-Ran; Wang, Yu; Xi, Jia-Qi; Wu, Chen-Yang; Yuan, Li; Li, Cheng-Hui; Zheng, You-Xuan; Chemical science 17 (2026) 274–282; doi:10.1039/d5sc06565h

data_1576187
_publ_section_title
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 Phenphosphine-X(O, S, Se) locking multi-resonance thermally activated
 delayed fluorescence materials.
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_journal_issue                   1
_journal_name_full               'Chemical science'
_journal_page_first              274
_journal_page_last               282
_journal_paper_doi               10.1039/d5sc06565h
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '4(C52 H52 B N2 P Se), 2[CH2Cl2], 2[CH2Cl2]'
_chemical_formula_sum            'C212 H216 B4 Cl8 N8 P4 Se4'
_chemical_formula_weight         3642.48
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2025-04-02
_audit_creation_method
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Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2025-05-20 deposited with the CCDC.	2025-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                105.673(6)
_cell_angle_beta                 93.452(7)
_cell_angle_gamma                106.204(7)
_cell_formula_units_Z            1
_cell_length_a                   11.912(3)
_cell_length_b                   19.904(4)
_cell_length_c                   21.598(4)
_cell_measurement_reflns_used    5479
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      22.851
_cell_measurement_theta_min      2.400
_cell_volume                     4683.4(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 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  (Sheldrick, 2015)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.2044
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.923
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         16452
_refine_ls_number_restraints     793
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1784
_refine_ls_R_factor_gt           0.1039
_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^)+(0.1460P)^2^+3.8951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8492
_reflns_number_total             16452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc06565h2.cif
_cod_data_source_block           0401
_cod_depositor_comments
'Adding full bibliography for 1576185--1576187.cif.'
_cod_original_cell_volume        4683.5(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576187
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.925
_diffrn_oxdiff_ac3_digest_hkl    41db979d488c0f3aa9467dece9fe812d66eb42
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.897(4)
 0.103(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 H01R-H01U
 2 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00Y(H00Y), C00Z(H00Z), C013(H013), C016(H016),
 C019(H019), C01B(H01B), C01D(H01D), C01F(H01F), C01G(H01G), C01H(H01H),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01Q(H01Q), C01R(H01R),
 C02M(H2), C038(H038), C02X(H3), C039(H039), C02W(H4), C01U(H01U), C01W(H01W),
 C01Y(H01Y), C020(H020), C024(H024), C02I(H02I), C02Y(H02), C034(H034),
 C03B(H03G)
5.b Fitted hexagon refined as free rotating group:
 C01S(C02M,C038,C02X,C039,C02W)
5.c Idealised Me refined as rotating group:
 C02A(H5,H,HA), C02C(H02A,H02B,H02C), C02E(H02D,H02E,H02F), C02H(H6,HB,HC),
 C02J(H02G,H02H,H02J), C02K(H7,HD,HE), C02L(H02K,H02L,H02M), C02N(H02N,H02O,
 H02P), C02O(H8,HF,HG), C02P(H9,HH,HI), C02R(H10,HJ,HK), C02S(H02Q,H02R,H02S),
 C02T(H02T,H02U,H02V), C02U(H02W,H02X,H02Y), C02V(H02Z,HL,HM), C02Z(H1,HN,HO),
 C030(H03H,H03I,H03J), C031(H03K,H03L,H03M), C032(H03N,H03O,H03P), C033(H03Q,
 H03R,H03S), C035(H03A,H03B,H03C), C036(H03D,H03E,H03F), C037(H03T,H03U,H03V),
 C03A(H03W,H03X,H03Y)
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_smtbx_masks_special_details
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A solvent mask was calculated and 141 electrons were 
found in a volume of 752\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
2[CH2Cl2], 2[CH2Cl2] per Unit Cell 
which account for 168 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              37384
_shelx_fab_checksum              33004
_olex2_submission_special_instructions 'No special instructions were received'