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_7121554
_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         'C90 H56 Eu2 F6 N4 O12, C7 H8'
_chemical_formula_sum            'C97 H64 Eu2 F6 N4 O12'
_chemical_formula_weight         1895.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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_date             2018-01-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_audit_update_record
;
2018-01-20 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.732(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.765(7)
_cell_length_b                   22.391(12)
_cell_length_c                   16.151(9)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    120
_cell_measurement_theta_max      35
_cell_measurement_theta_min      2
_cell_volume                     3979(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46604
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.85
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0739 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8455.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9873
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0428P)^2^+3.6370P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                6984
_reflns_number_total             9873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc02930j2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 7121554--7121555.cif.'
_cod_database_code               7121554
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C3S-C2S = C7S-C2S = C7S-C6S = C5S-C4S = C4S-C3S = C6S-C5S
 1.395 with sigma of 0.01
 C2S-C1S
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C7S) = Uanis(C6S) = Uanis(C2S) = Uanis(C5S) = Uanis(C1S) = Uanis(C3S) =
Uanis(C4S)
4. Others
 Fixed Sof: C7S(0.5) H7S(0.5) C5S(0.5) H5S(0.5) C2S(0.5) C6S(0.5) H6S(0.5)
 C4S(0.5) H4S(0.5) C3S(0.5) H3S(0.5) C1S(0.5) H1SA(0.5) H1SB(0.5) H1SC(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C17(H17), C43(H43), C20(H20), C45(H45), C12(H12), C13(H13), C9(H9),
 C2(H2), C18(H18), C42(H42), C44(H44), C24(H24), C5(H5), C8(H8), C6(H6),
 C38(H38), C21(H21), C7(H7), C22(H22), C31(H31), C37(H37), C28(H28), C35(H35),
 C23(H23), C29(H29), C30(H30), C36(H36), C7S(H7S), C5S(H5S), C6S(H6S), C4S(H4S),
  C3S(H3S)
5.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
;
_olex2_submission_special_instructions 'No special instructions were received'