Circularly polarized narrowband phosphorescent organic light-emitting diodes.
Wu, Shaohua; Chen, Ping; Xia, Xiaoyang; Wang, Wenya; Xie, Qifei; Qi, Yanyu; Han, Huabo; Zhou, Liang; Lu, Guangzhao; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5805–5811; doi:10.1039/d5dt00337g

data_7718174
_publ_section_title
;
 Circularly polarized narrowband phosphorescent organic light-emitting
 diodes.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5805
_journal_page_last               5811
_journal_paper_doi               10.1039/d5dt00337g
_journal_volume                  54
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H42 F3 Ir N6 O2, 3(C H2 Cl2)'
_chemical_formula_sum            'C61 H48 Cl6 F3 Ir N6 O2'
_chemical_formula_weight         1358.95
_chemical_properties_physical
Air-sensitive,Heat-sensitive,Oxygen-sensitive,Light-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-02-17
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-02-17 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.706(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.2107(5)
_cell_length_b                   17.8095(4)
_cell_length_c                   18.4348(3)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      68.818
_cell_measurement_theta_min      3.433
_cell_volume                     5644.2(2)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       '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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            35867
_diffrn_reflns_point_group_measured_fraction_full 0.815
_diffrn_reflns_point_group_measured_fraction_max 0.805
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.065
_diffrn_reflns_theta_min         2.399
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.1978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0823 before and 0.0593 after correction.
The Ratio of minimum to maximum transmission is 0.6179.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_description       block
_exptl_crystal_F_000             2712
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.737
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 5016 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1488
_refine_ls_number_reflns         16919
_refine_ls_number_restraints     155
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0335P)^2^+1.7876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0901
_reflns_Friedel_coverage         0.576
_reflns_Friedel_fraction_full    0.622
_reflns_Friedel_fraction_max     0.610
_reflns_number_gt                15400
_reflns_number_total             16919
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00337g2.cif
_cod_data_source_block           cu_20250211_zh_sx15_10_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_absolute_configuration' value 'AD' was changed
to 'ad' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718174.cif.
;
_cod_database_code               7718174
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.459
_shelx_estimated_absorpt_t_min   0.392
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl11-C122
 1.78 with sigma of 0.02
 Cl12-C122
 1.77 with sigma of 0.02
 Cl11-C122 = Cl12-C122
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl13-C1A
 1.78 with sigma of 0.02
 Cl14-C1A
 1.77 with sigma of 0.02
 Cl13-C1A = Cl14-C1A
 1.771 with sigma of 0.01
 Cl13-Cl14
 2.916 with sigma of 0.03
 Cl8-C120 = Cl7-C120
 1.77 with sigma of 0.02
 Cl11-Cl12
 2.92 with sigma of 0.04
 Cl13-Cl14
 2.92 with sigma of 0.04
 Cl6-C119 \\sim Cl6A-C1B \\sim Cl5A-C1B \\sim Cl5-C119
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl5 \\sim Cl6 \\sim C119 \\sim Cl7 \\sim Cl8 \\sim C120: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C1B \\sim Cl5 \\sim Cl5A \\sim Cl6 \\sim Cl6A \\sim C119: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Cl11 \\sim Cl12 \\sim C122: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1A \\sim Cl13 \\sim Cl14: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C1A \\sim Cl11 \\sim Cl12 \\sim Cl13 \\sim Cl14 \\sim C122: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 Cl11, Cl12, C122
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, Cl13, Cl14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1B)=Sof(H1Ba)=Sof(H1Bb)=Sof(Cl5A)=Sof(Cl6A)=Sof(C1A)=Sof(H1Aa)=Sof(H1Ab)=
 Sof(Cl13)=Sof(Cl14)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C119)=Sof(H11q)=Sof(H11r)=Sof(Cl11)=Sof(Cl12)=Sof(C122)=
 Sof(H12a)=Sof(H12b)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C110(H110), C49(H49)
6.b Secondary CH2 refined with riding coordinates:
 C111(H11a,H11b), C112(H11c,H11d), C52(H52a,H52b), C53(H53a,H53b), C1B(H1Ba,
 H1Bb), C119(H11q,H11r), C1A(H1Aa,H1Ab), C122(H12a,H12b), C118(H11s,H11t),
 C117(H11u,H11v), C120(H12c,H12d), C121(H12e,H12f)
6.c Aromatic/amide H refined with riding coordinates:
 C61(H61), C66(H66), C67(H67), C68(H68), C69(H69), C72(H72), C73(H73),
 C74(H74), C75(H75), C78(H78), C79(H79), C84(H84), C89(H89), C90(H90), C91(H91),
  C92(H92), C96(H96), C97(H97), C98(H98), C99(H99), C101(H101), C102(H102),
 C5(H5), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C20(H20),
 C21(H21), C22(H22), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34),
  C37(H37), C38(H38), C43(H43), C44(H44), C45(H45), C46(H46)
6.d Idealised Me refined as rotating group:
 C81(H81a,H81b,H81c), C104(H10a,H10b,H10c), C113(H11e,H11f,H11g), C114(H11h,
 H11i,H11j), C115(H11k,H11l,H11m), C11(H11n,H11o,H11p), C40(H40a,H40b,H40c),
 C54(H54a,H54b,H54c), C55(H55a,H55b,H55c), C56(H56a,H56b,H56c)
;
_shelx_res_checksum              48051
_olex2_submission_special_instructions 'No special instructions were received'