Fluorine-free, highly efficient, blue-green and sky-blue-emitting cationic iridium complexes and their use for efficient organic light-emitting diodes
He, Lei; Lan, Ying; Ma, Dongxin; Song, Xiangzhi; Duan, Lian; Journal of Materials Chemistry C 6 (2018) 1509–; doi:10.1039/C7TC04747A

data_7236981
_publ_section_title
;
 Fluorine-free, highly efficient, blue-green and sky-blue-emitting
 cationic iridium complexes and their use for efficient organic
 light-emitting diodes
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1509
_journal_paper_doi               10.1039/C7TC04747A
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C32 H28 Ir N6, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C34 H32 Cl4 F6 Ir N6 P'
_chemical_formula_weight         1003.62
_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     direct
_audit_creation_date             2017-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2018-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.518(3)
_cell_length_b                   13.853(3)
_cell_length_c                   18.940(4)
_cell_measurement_reflns_used    12250
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.4079
_cell_volume                     3794.8(14)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      153.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26826
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.533
_diffrn_reflns_theta_min         1.408
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.527
_refine_diff_density_min         -2.438
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     594
_refine_ls_number_reflns         8645
_refine_ls_number_restraints     306
_refine_ls_restrained_S_all      1.220
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+21.2306P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8185
_reflns_number_total             8645
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tc04747a2.cif
_cod_data_source_block           bww16002a
_cod_original_cell_volume        3794.6(13)
_cod_database_code               7236981
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.540
_shelx_estimated_absorpt_t_min   0.368
_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
 Cl3A-C34 = Cl3-C34 = Cl4A-C34 = Cl4-C34
 1.77 with sigma of 0.02
 Cl4A-C34A = Cl4-C34 = Cl3-C34 = Cl3A-C34A
 1.77 with sigma of 0.02
 Cl1A-C33A = Cl2A-C33A = Cl2-C33 = Cl1-C33
 1.77 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim Cl3 \\sim C34 \\sim Cl3A \\sim Cl4A \\sim C34A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Cl2 \\sim C33 \\sim Cl1 \\sim Cl2A \\sim C33A \\sim Cl1A: within 1.7A with
sigma of 0.01 and sigma for terminal atoms of 0.01
Cl4 \\sim Cl3 \\sim F5 \\sim F2 \\sim F3 \\sim F1 \\sim Cl2 \\sim C33 \\sim C34
\\sim Cl1 \\sim Cl3A \\sim Cl4A \\sim F1A \\sim F5A \\sim F3A \\sim F2A: within
1.7A with sigma of 0.01 and sigma for terminal atoms of 0.01
N6 \\sim C32 \\sim N6A \\sim C32A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.01
C31A \\sim C31: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01
Uanis(Cl4) \\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3A)
\\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Cl2A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(Cl1A) \\sim Ueq, Uanis(C33)
\\sim Ueq, Uanis(Cl2) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(F1) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F2A)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3A) \\sim Ueq, Uanis(F5) \\sim Ueq,
Uanis(F5A) \\sim Ueq, Uanis(Cl3A) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(Cl3)
\\sim Ueq, Uanis(Cl4A) \\sim Ueq, Uanis(Cl4) \\sim Ueq, Uanis(Cl2) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C32A) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N6A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
4. Others
 Sof(Cl3A)=Sof(Cl4A)=Sof(C34A)=Sof(H34C)=Sof(H34D)=1-FVAR(1)
 Sof(Cl4)=Sof(Cl3)=Sof(C34)=Sof(H34A)=Sof(H34B)=FVAR(1)
 Sof(F1A)=Sof(F5A)=Sof(F3A)=Sof(F2A)=1-FVAR(2)
 Sof(F5)=Sof(F2)=Sof(F3)=Sof(F1)=FVAR(2)
 Sof(N6A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C31A)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=1-FVAR(3)
 Sof(N6)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=Sof(H32B)=
 Sof(H32C)=FVAR(3)
 Sof(Cl2A)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(Cl1A)=1-FVAR(4)
 Sof(Cl2)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(Cl1)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C34(H34A,H34B), C34A(H34C,H34D), C33A(H33C,H33D)
5.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C30(H30), C22(H22), C12(H12), C11(H11), C13(H13), C20(H20), C19(H19),
 C4(H4), C29(H29), C8(H8), C15(H15), C10(H10), C27(H27), C23(H23), C14(H14),
 C24(H24), C21(H21), C25(H25), C1(H1), C3(H3), C2(H2)
5.c Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F), C31A(H31D,
 H31E,H31F)
;
_olex2_submission_special_instructions 'No special instructions were received'