Design of Carbazole-based Platinum Complexes with Steric Hindrance for Efficient Organic Light-emitting Diodes
Luo, Xufeng; Ning, Sheng; He, Hang; Tang, Hao; Sheng, Liangjun; Shen, Yirui; Han, Hua-Bo; Xiao, Xunwen; Zheng, You-Xuan; Dalton Transactions  (2023) –; doi:10.1039/D3DT02264A

data_7713897
_publ_section_title
;
 Design of Carbazole-based Platinum Complexes with Steric Hindrance for
 Efficient Organic Light-emitting Diodes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02264A
_journal_year                    2023
_chemical_formula_moiety         '0.11(C41 H38.32 F3 N2 O2 Pt)'
_chemical_formula_sum            'C4.556 H4.258 F0.333 N0.222 O0.222 Pt0.111'
_chemical_formula_weight         93.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_Int_Tables_number      14
_audit_creation_date             2022-06-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-07-10 deposited with the CCDC.	2023-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.192(2)
_cell_angle_gamma                90
_cell_formula_units_Z            36
_cell_length_a                   8.9905(5)
_cell_length_b                   13.0648(7)
_cell_length_c                   30.8067(16)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.93
_cell_measurement_theta_min      3.20
_cell_volume                     3581.6(3)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      193.0
_diffrn_measured_fraction_theta_full 0.9701
_diffrn_measured_fraction_theta_max 0.9699
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            25460
_diffrn_reflns_theta_full        53.9397
_diffrn_reflns_theta_max         53.94
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.486
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6022
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1461 before and 0.0524 after correction.
The Ratio of minimum to maximum transmission is 0.8023.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.5636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1659.8038
_refine_diff_density_max         0.7452
_refine_diff_density_min         -0.6609
_refine_diff_density_rms         0.0662
_refine_ls_d_res_high            0.8297
_refine_ls_d_res_low             12.0089
_refine_ls_goodness_of_fit_ref   1.0663
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    75
_refine_ls_number_parameters     479
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0663
_refine_ls_R_factor_all          0.0211
_refine_ls_R_factor_gt           0.0202
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0196P)^2^+4.5498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              9
_reflns_limit_h_min              -10
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              -8
_reflns_number_gt                6127
_reflns_number_total             6357
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02264a2.cif
_cod_data_source_block           1111_b
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7713897
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C2a)=Sof(C3a)=Sof(C1a)=Sof(H2aa)=Sof(H2ab)=Sof(H2ac)=Sof(H3aa)=Sof(H3ab)=
 Sof(H3ac)=Sof(H1aa)=Sof(H1ab)=Sof(H1ac)=1-FVAR(1)
 Sof(C2)=Sof(C3)=Sof(C1)=Sof(H1a)=Sof(H1b)=Sof(H1c)=Sof(H2a)=Sof(H2b)=Sof(H2c)=
 FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00J(H00J), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014)
3.b Idealised Me refined as rotating group:
 C018(H01a,H01b,H01c), C019(H01d,H01e,H01f), C01A(H01g,H01h,H01i), C3(H3a,H3b,
 H3c), C1(H1a,H1b,H1c), C2(H2a,H2b,H2c), C2a(H2aa,H2ab,H2ac), C3a(H3aa,H3ab,
 H3ac), C1a(H1aa,H1ab,H1ac)
;
_olex2_submission_special_instructions 'No special instructions were received'