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_7713896
_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(C40 H38 N2 O2 Pt)'
_chemical_formula_sum            'C4.571 H4.343 N0.229 O0.229 Pt0.114'
_chemical_formula_weight         88.44
_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'
_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                 92.7010(10)
_cell_angle_gamma                90
_cell_formula_units_Z            35
_cell_length_a                   12.8788(4)
_cell_length_b                   13.2810(4)
_cell_length_c                   20.2866(6)
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      53.91
_cell_measurement_theta_min      2.89
_cell_volume                     3466.03(18)
_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 0.9909
_diffrn_measured_fraction_theta_max 0.9909
_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  0.0300
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            24249
_diffrn_reflns_theta_full        53.9517
_diffrn_reflns_theta_max         53.95
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.552
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0574 after correction.
The Ratio of minimum to maximum transmission is 0.8409.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            ORANGE
_exptl_crystal_density_diffrn    1.4828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1525.7449
_refine_diff_density_max         0.4841
_refine_diff_density_min         -1.2029
_refine_diff_density_rms         0.0661
_refine_ls_d_res_high            0.8295
_refine_ls_d_res_low             11.1079
_refine_ls_goodness_of_fit_ref   1.0443
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    77
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0443
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.0005
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0187P)^2^+2.5653P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              15
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                5838
_reflns_number_total             6313
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3dt02264a2.cif
_cod_data_source_block           111_a
_cod_database_code               7713896
_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(C0)=Sof(C1)=Sof(C2)=Sof(H0a)=Sof(H0b)=Sof(H0c)=Sof(H1a)=Sof(H1b)=Sof(H1c)=
 Sof(H2a)=Sof(H2b)=Sof(H2c)=1-FVAR(1)
 Sof(C019)=Sof(C018)=Sof(C014)=Sof(H01d)=Sof(H01e)=Sof(H01f)=Sof(H01m)=
 Sof(H01n)=Sof(H01o)=Sof(H01p)=Sof(H01q)=Sof(H01r)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00N(H00N), C00Q(H00Q), C00V(H00V), C00Y(H00Y), C00T(H00T),
 C00O(H00O), C00P(H00P), C00Z(H00Z), C010(H010), C00U(H00U), C00R(H00R),
 C00W(H00W), C015(H015), C00S(H00S), C00F(H00F), C00E(H00E), C00L(H00L),
 C00B(H00B), C012(H012)
3.b Idealised Me refined as rotating group:
 C011(H01a,H01b,H01c), C016(H01g,H01h,H01i), C017(H01j,H01k,H01l), C014(H01d,
 H01e,H01f), C018(H01m,H01n,H01o), C019(H01p,H01q,H01r), C0(H0a,H0b,H0c),
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c)
;
_olex2_submission_special_instructions 'No special instructions were received'