Rational Design and Characterization of Heteroleptic Phosphorescent Complexes for Highly Efficient Deep-Red Organic Light-Emitting Devices.
Li, Guomeng; Li, Ping; Zhuang, Xuming; Ye, Kaiqi; Liu, Yu; Wang, Yue; ACS applied materials & interfaces 9 (2017) 11749–11758; doi:10.1021/acsami.7b00348

data_4514075
_publ_section_title
;
 Rational Design and Characterization of Heteroleptic Phosphorescent
 Complexes for Highly Efficient Deep-Red Organic Light-Emitting Devices.
;
_journal_issue                   13
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              11749
_journal_page_last               11758
_journal_paper_doi               10.1021/acsami.7b00348
_journal_volume                  9
_journal_year                    2017
_chemical_formula_sum            'C43 H37 F2 Ir N4'
_chemical_formula_weight         839.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.9360(10)
_cell_angle_beta                 97.1680(10)
_cell_angle_gamma                101.7580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7913(5)
_cell_length_b                   13.4826(7)
_cell_length_c                   14.3591(7)
_cell_measurement_reflns_used    6584
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.47
_cell_volume                     1770.77(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  CCD
_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  0.0155
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8694
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    3.817
_exptl_absorpt_correction_T_max  0.5466
_exptl_absorpt_correction_T_min  0.4872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         6090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0363P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                5653
_reflns_number_total             6090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am7b00348_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 4514075.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4514075