Novel erbium(III) fluorinated beta-diketonate complexes with N,N-donors for optoelectronics: from synthesis to solution-processed devices
Pablo Martin-Ramos; Manuela Ramos Silva; Carmen Coya; Carlos Zaldo; Angel Luis Alvarez; Susana Alvarez-Garcia; Ana M. Matos Beja; Jesus Martin-Gil; Journal of Materials Chemistry C 1 (2013) 2725–2734; doi:10.1039/C3TC00649B

data_7233199
_publ_section_title
;
 Novel erbium(III) fluorinated beta-diketonate complexes with N,N-donors
 for optoelectronics: from synthesis to solution-processed devices
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2725
_journal_page_last               2734
_journal_paper_doi               10.1039/C3TC00649B
_journal_volume                  1
_journal_year                    2013
_chemical_formula_moiety         'C34 H38 Er F9 N2 O6'
_chemical_formula_sum            'C34 H38 Er F9 N2 O6'
_chemical_formula_weight         908.92
_chemical_name_systematic
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(bipyridine)erbium(III)
;
_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
_cell_angle_alpha                100.086(3)
_cell_angle_beta                 103.810(3)
_cell_angle_gamma                101.682(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6862(5)
_cell_length_b                   12.0313(6)
_cell_length_c                   18.1634(10)
_cell_measurement_reflns_used    8087
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.24
_cell_volume                     1956.59(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.984
_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  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19836
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         7513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1203
_reflns_number_gt                5907
_reflns_number_total             7513
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            1000003.cif
_cod_data_source_block           PCOD1000003
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7233199