Iridium(iii) complexes bearing oxadiazol-substituted amide ligands: color tuning and application in highly efficient phosphorescent organic light-emitting diodes
Zhang, Fuli; Si, Changfeng; Dong, Xiaobin; Wei, Donghui; Yang, Xin; Guo, Kunping; Wei, Bin; Li, Zhongyi; Zhang, Chi; Li, Suzhi; Zhai, Bin; Cao, Guangxiu; Journal of Materials Chemistry C 5 (2017) 9146–; doi:10.1039/C7TC02420G

data_7236833
_publ_section_title
;
 Iridium(iii) complexes bearing oxadiazol-substituted amide ligands: color
 tuning and application in highly efficient phosphorescent organic
 light-emitting diodes
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9146
_journal_paper_doi               10.1039/C7TC02420G
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C46 H31 Ir N5 O2 P'
_chemical_formula_sum            'C46 H31 Ir N5 O2 P'
_chemical_formula_weight         908.93
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-05-30 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                96.811(2)
_cell_angle_beta                 104.865(2)
_cell_angle_gamma                105.379(2)
_cell_formula_units_Z            2
_cell_length_a                   11.5534(5)
_cell_length_b                   12.7423(6)
_cell_length_c                   14.4329(6)
_cell_measurement_reflns_used    9393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.98
_cell_volume                     1940.01(15)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            73463
_diffrn_reflns_theta_full        27.59
_diffrn_reflns_theta_max         27.59
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0669 after correction.
The Ratio of minimum to maximum transmission is 0.6992.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.748
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8942
_refine_ls_number_restraints     912
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0105P)^2^+6.9199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                7832
_reflns_number_total             8942
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7tc02420g2.cif
_cod_data_source_block           1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'multi scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236833
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C9AA-C7AA = C9AA-C11 = C9-C11 = C9-C10 = C8AA-C10 = C8AA-C7AA = C42-C41 = C43-
 C42 = C44-C43 = C45-C44 = C46-C45 = C46-C41
 1.39 with sigma of 0.02
3. 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 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4. Others
 Sof(N5A)=1-FVAR(1)
 Sof(N5)=FVAR(1)
 Sof(C7AA)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=Sof(H9AA)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=1-FVAR(2)
 Sof(C41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(H43)=Sof(C44)=Sof(H44)=Sof(C45)=
 Sof(H45)=Sof(C46)=Sof(H46)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C6AA(H6AA), C2AA(H2AA), C3AA(H3AA), C5(H5), C6(H6), C8(H8), C5AA(H5AA),
 C0AA(H0AA), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21),
 C22(H22), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C36(H36),
  C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
 C45(H45), C46(H46), C8AA(H8AA), C9AA(H9AA), C9(H9), C10(H10), C11(H11)
;
_olex2_submission_special_instructions 'No special instructions were received'