Active layer solution-processed NIR-OLEDs based on ternary erbium(iii) complexes with 1,1,1-trifluoro-2,4-pentanedione and different N,N-donors.
Martín-Ramos, P; Coya, C.; Lavín, V; Martín, I R; Silva, M. Ramos; Silva, P. S. Pereira; García-Vélez, M; Alvarez, A. L.; Martín-Gil, J; Dalton transactions (Cambridge, England : 2003) 43 (2014) 18087–18096; doi:10.1039/c4dt01694g

data_7032769
_publ_section_title
;
 Active layer solution-processed NIR-OLEDs based on ternary erbium(iii)
 complexes with 1,1,1-trifluoro-2,4-pentanedione and different N,N-donors.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18087
_journal_page_last               18096
_journal_paper_doi               10.1039/c4dt01694g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C39 H28 Er F9 N2 O6'
_chemical_formula_weight         958.89
_chemical_name_systematic
; 
 Tris(1,1,1-trifluoro-2,4-pentanedionate)mono(bathophenanthroline)erbium(III)  
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4740(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.2382(4)
_cell_length_b                   16.2042(3)
_cell_length_c                   14.0954(3)
_cell_measurement_reflns_used    5967
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.62
_cell_measurement_theta_min      2.42
_cell_volume                     3844.34(14)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            72839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.73
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7322
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0377
_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^+7.7913P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                4969
_reflns_number_total             7322
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt01694g2.cif
_cod_data_source_block           erbatho
_cod_depositor_comments
'Adding full bibliography for 7032767--7032769.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7032769