Efficient white polymer light-emitting diodes (WPLEDs) based on double emitting layers of a PVK:Eu(iii)-complex and Alq3
He, Yani; Liu, Lin; Fu, Guorui; Li, Wentao; Lü, Xingqiang; He, Hongshan; Wong, Wai-Yeung; Journal of Materials Chemistry C 7 (2019) 4800–; doi:10.1039/C8TC06610H

data_7237629
_publ_section_title
;
 Efficient white polymer light-emitting diodes (WPLEDs) based on double
 emitting layers of a PVK:Eu(iii)-complex and Alq3
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4800
_journal_paper_doi               10.1039/C8TC06610H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C52 H45 N2 O8 Tb Zn'
_chemical_formula_sum            'C52 H45 N2 O8 Tb Zn'
_chemical_formula_weight         1050.19
_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'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-07-08
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.04 svn.r3439 for OlexSys, GUI svn.r5361)
;
_audit_update_record
;
2017-07-08 deposited with the CCDC.	2019-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.983(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.288(5)
_cell_length_b                   13.854(5)
_cell_length_c                   28.391(10)
_cell_measurement_reflns_used    529
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     5453(3)
_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      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3599
_diffrn_reflns_av_unetI/netI     0.4811
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26696
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.797
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             2120
_refine_diff_density_max         1.551
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9611
_refine_ls_number_restraints     725
_refine_ls_restrained_S_all      0.872
_refine_ls_R_factor_all          0.3187
_refine_ls_R_factor_gt           0.1110
_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^)+(0.1270P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2437
_refine_ls_wR_factor_ref         0.3314
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2502
_reflns_number_total             9611
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc06610h2.cif
_cod_data_source_block           lll_sq
_cod_database_code               7237629
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C9-C10 = C11-C12
 1.5 with sigma of 0.02
 C36-C41 = C40-C39 = C38-C37
 1.4 with sigma of 0.02
 C36-C37 = C38-C39 = C40-C41
 1.4 with sigma of 0.02
 C21-C26 = C25-C24 = C23-C22
 1.4 with sigma of 0.02
 C21-C22 = C23-C24 = C25-C26
 1.4 with sigma of 0.02
 C45-C50 = C49-C48 = C47-C46
 1.4 with sigma of 0.02
 C45-C46 = C47-C48 = C49-C50
 1.4 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Riding coordinates:
 C52(H52A,H52B,H52C)
5.b Ternary CH refined with riding coordinates:
 C8(H8), C13(H13)
5.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C46(H46), C47(H47), C48(H48), C49(H49),
  C50(H50)
;
_shelx_res_checksum              18502
_shelx_hkl_checksum              52599
_shelx_fab_checksum              74557
_olex2_submission_special_instructions 'No special instructions were received'