Asymmetric tris-Heteroleptic IridiumIII Complexes Containing a 9-Phenyl-9-phosphafluorene Oxide Moiety with Enhanced Charge Carrier Injection/Transporting Properties for Highly Efficient Solution-Processed Organic Light-Emitting Diodes
Xu, Xianbin; Guo, Haoran; Zhao, Jiang; Liu, Boao; Yang, Xiaolong; Zhou, Guijiang; Wu, Zhaoxin; Chemistry of Materials 28 (2016) 8556–; doi:10.1021/acs.chemmater.6b03177

data_4003318
_publ_section_title
;
 Asymmetric tris-Heteroleptic IridiumIII Complexes Containing a
 9-Phenyl-9-phosphafluorene Oxide Moiety with Enhanced Charge Carrier
 Injection/Transporting Properties for Highly Efficient Solution-Processed
 Organic Light-Emitting Diodes
;
_journal_issue                   23
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8556
_journal_paper_doi               10.1021/acs.chemmater.6b03177
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C51 H39 Ir N3 O3 P'
_chemical_formula_weight         965.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.552(3)
_cell_angle_beta                 93.416(3)
_cell_angle_gamma                109.388(3)
_cell_formula_units_Z            2
_cell_length_a                   13.448(2)
_cell_length_b                   15.035(2)
_cell_length_c                   15.510(3)
_cell_measurement_temperature    298(2)
_cell_volume                     2592.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.1543
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12678
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.645
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_correction_T_min  0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.696
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.233
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         9003
_refine_ls_number_restraints     555
_refine_ls_restrained_S_all      1.201
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2092
_refine_ls_wR_factor_ref         0.2300
_reflns_number_gt                5369
_reflns_number_total             9003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm6b03177_si_002.cif
_cod_data_source_block           1
_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/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/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_original_cell_volume        2591.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4003318