The effect of terminal N-donor aromatic ligands on the sensitization and emission of lanthanide ions in Zn2Ln (Ln = Eu, Tb) complexes with 4-biphenylcarboxylate anions
Melnikov, Stanislav N.; Evstifeev, Igor S.; Nikolaveskii, Stanislav A.; Ananyev, Ivan V.; Varaksina, Evgenia A.; Taydakov, Ilya V.; Goloveshkin, Alexander S.; Sidorov, Aleksey A.; Kiskin, Mikhail A.; Eremenko, Igor L.; New Journal of Chemistry 45 (2021) 13349–13359; doi:10.1039/D0NJ05994C

data_7060756
_publ_section_title
;
 The effect of terminal N-donor aromatic ligands on the sensitization and
 emission of lanthanide ions in Zn2Ln (Ln = Eu, Tb) complexes with
 4-biphenylcarboxylate anions
;
_journal_issue                   30
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13349
_journal_page_last               13359
_journal_paper_doi               10.1039/D0NJ05994C
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C88 H64 Eu N3 O15 Zn2, 1.5(C2 H3 N)'
_chemical_formula_sum            'C91 H68.5 Eu N4.5 O15 Zn2'
_chemical_formula_weight         1747.70
_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
_audit_creation_date             2020-12-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.6610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7393(5)
_cell_length_b                   22.1195(10)
_cell_length_c                   30.8117(13)
_cell_measurement_reflns_used    9824
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.20
_cell_volume                     7862.7(6)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0352
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            66532
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.239
_diffrn_reflns_theta_min         2.204
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             3556
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         19345
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0270P)^2^+6.2650P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0709
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16234
_reflns_number_total             19345
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05994c2.cif
_cod_data_source_block           znp
_cod_depositor_comments
'Adding full bibliography for 7060753--7060757.cif.'
_cod_original_formula_sum        'C91 H68.50 Eu N4.50 O15 Zn2'
_cod_database_code               7060756
_shelx_shelxl_version_number     2018/3
_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. Others
 Sof(C8A)=Sof(C13A)=Sof(H13A)=Sof(C12A)=Sof(H12A)=Sof(C11A)=Sof(H11A)=
 Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=1-FVAR(1)
 Sof(C13)=Sof(H13)=Sof(C12)=Sof(H12)=Sof(C11)=Sof(H11)=Sof(C10)=Sof(H10)=
 Sof(C9)=Sof(H9)=Sof(C8)=FVAR(1)
 Fixed Sof: N2S(0.5) C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
3.a Riding coordinates:
 C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,H4SC)
3.b Aromatic/amide H refined with riding coordinates:
 C76(H76), C55(H55), C17(H17), C33(H33), C19(H19), C42(H42), C79(H79),
 C16(H16), C29(H29), C72(H72), C20(H20), C84(H84), C36(H36), C43(H43), C69(H69),
  C23(H23), C32(H32), C46(H46), C71(H71), C22(H22), C45(H45), C3(H3), C56(H56),
 C78(H78), C30(H30), C61(H61), C59(H59), C35(H35), C68(H68), C74(H74), C80(H80),
  C58(H58), C81(H81), C82(H82), C83(H83), C39(H39), C75(H75), C85(H85),
 C65(H65), C4(H4), C62(H62), C51(H51), C38(H38), C52(H52), C64(H64), C50(H50),
 C48(H48), C37(H37), C49(H49), C13(H13), C12(H12), C11(H11), C10(H10), C9(H9),
 C63(H63), C7(H7), C24(H24), C77(H77), C88(H88), C86(H86), C26(H26), C6(H6),
 C87(H87), C25(H25), C13A(H13A), C12A(H12A), C11A(H11A), C10A(H10A), C9A(H9A)
;
_olex2_submission_special_instructions 'No special instructions were received'