Remarkable high efficiency of red emitters using Eu(iii) ternary complexes.
Kalyakina, Alena S.; Utochnikova, Valentina V.; Zimmer, Manuel; Dietrich, Fabian; Kaczmarek, Anna M.; Van Deun, Rik; Vashchenko, Andrey A.; Goloveshkin, Alexander S.; Nieger, Martin; Gerhards, Markus; Schepers, Ute; Bräse, Stefan; Chemical communications (Cambridge, England) 54 (2018) 5221–5224; doi:10.1039/c8cc02930j

data_7121555
_publ_section_title
;
 Remarkable high efficiency of red emitters using Eu(iii) ternary
 complexes.
;
_journal_issue                   41
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5221
_journal_page_last               5224
_journal_paper_doi               10.1039/c8cc02930j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C66 H34 Eu2 F12 N4 O12'
_chemical_formula_sum            'C66 H34 Eu2 F12 N4 O12'
_chemical_formula_weight         1606.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2018-01-20 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.713(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.583(2)
_cell_length_b                   13.1391(17)
_cell_length_c                   15.364(2)
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.483
_cell_measurement_theta_min      2.201
_cell_volume                     2859.9(7)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1461
_diffrn_reflns_av_unetI/netI     0.1170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.820
_diffrn_reflns_theta_min         1.731
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.284
_exptl_absorpt_correction_T_max  0.4935
_exptl_absorpt_correction_T_min  0.4112
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1253 before and 0.0605 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'crystallized from ???'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.420
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0695
_refine_ls_wR_factor_ref         0.0790
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5647
_reflns_number_total             8840
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc02930j2.cif
_cod_data_source_block           ask229_p21n
_cod_depositor_comments
'Adding full bibliography for 7121554--7121555.cif.'
_cod_database_code               7121555
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C00N(H00N), C00R(H00R), C00T(H00T), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C015(H015), C016(H016),
 C017(H017), C018(H018), C01A(H01A), C01B(H01B), C01C(H01C)
;
_shelx_res_checksum              78626
_shelx_shelxl_version_number     2014/7
_olex2_exptl_crystal_mounting_method 'mounted on a needle'
_olex2_submission_special_instructions 'No special instructions were received'