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_7060757
_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 N3 O15 Tb Zn2, 1.5(C2 H3 N)'
_chemical_formula_sum            'C91 H68.5 N4.5 O15 Tb Zn2'
_chemical_formula_weight         1754.66
_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   difmap
_audit_creation_date             2020-11-26
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-12-01 deposited with the CCDC.	2021-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.651(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7358(14)
_cell_length_b                   22.044(3)
_cell_length_c                   30.788(4)
_cell_measurement_reflns_used    7390
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.43
_cell_measurement_theta_min      2.21
_cell_volume                     7827.8(17)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1023
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            101792
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.416
_diffrn_reflns_theta_min         1.143
_exptl_absorpt_coefficient_mu    1.573
_exptl_absorpt_correction_T_max  0.4326
_exptl_absorpt_correction_T_min  0.3673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0618 after correction.
The Ratio of minimum to maximum transmission is 0.8491.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3564
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.047
_refine_diff_density_min         -2.092
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         23362
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0321P)^2^+2.6440P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.1037
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14989
_reflns_number_total             23362
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05994c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7060753--7060757.cif.'
_cod_original_formula_sum        'C91 H68.50 N4.50 O15 Tb Zn2'
_cod_database_code               7060757
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.925
_olex2_refinement_description
;
1. Others
 Fixed Sof: C13(0.5) H13(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5) C10(0.5)
 H10(0.5) C9(0.5) H9(0.5) C8(0.5) C8A(0.5) C13A(0.5) H13A(0.5) C12A(0.5)
 H12A(0.5) C11A(0.5) H11A(0.5) C10A(0.5) H10A(0.5) C9A(0.5) H9A(0.5) N2S(0.5)
 C3S(0.5) C4S(0.5) H4SA(0.5) H4SB(0.5) H4SC(0.5)
 Fixed Uiso: H76(0.04) H55(0.026) H17(0.026) H33(0.023) H19(0.028) H42(0.027)
 H79(0.027) H16(0.026) H29(0.024) H72(0.029) H20(0.027) H84(0.028) H36(0.044)
 H43(0.031) H69(0.027) H23(0.038) H32(0.026) H46(0.031) H71(0.031) H22(0.032)
 H45(0.033) H3(0.027) H56(0.032) H78(0.035) H30(0.026) H61(0.041) H59(0.029)
 H35(0.034) H68(0.027) H74(0.036) H80(0.036) H58(0.031) H81(0.037) H82(0.039)
 H83(0.034) H39(0.034) H75(0.043) H85(0.034) H65(0.045) H4(0.043) H62(0.054)
 H51(0.056) H38(0.042) H52(0.048) H64(0.061) H50(0.058) H48(0.043) H37(0.046)
 H49(0.056) H13(0.047) H12(0.054) H11(0.041) H10(0.036) H9(0.035) H63(0.063)
 H7(0.031) H24(0.046) H77(0.041) H88(0.025) H86(0.035) H26(0.043) H1SA(0.099)
 H1SB(0.099) H1SC(0.099) H6(0.038) H87(0.031) H25(0.056) H13A(0.058)
 H12A(0.084) H11A(0.084) H10A(0.055) H9A(0.035) H4SA(0.173) H4SB(0.173)
 H4SC(0.173)
 Fixed X: H76(-0.547) H55(0.209399) H17(-0.2119) H33(0.4103) H19(-0.1639)
 H42(0.4543) H79(-0.1146) H16(-0.1153) H29(0.395101) H72(-0.2753) H20(-
 0.059401) H84(-0.145) H36(0.941) H43(0.5388) H69(-0.146199) H23(-0.318099)
 H32(0.5625) H46(0.1745) H71(-0.4006) H22(-0.2023) H45(0.2546) H3(0.0596)
 H56(0.2817) H78(-0.506001) H30(0.5549) H61(0.244699) H59(0.279599)
 H35(0.772099) H68(-0.022301) H74(-0.2486) H80(-0.212) H58(0.355201) H81(-
 0.1408) H82(0.028201) H83(0.121902) H39(0.628302) H75(-0.3626) H85(-0.2171)
 H65(0.5004) H4(0.079) H62(0.314301) H51(0.4635) H38(0.7959) H52(0.3877)
 H64(0.5665) H50(0.576699) H48(0.5448) H37(0.9526) H49(0.617701) H13(0.400499)
 H12(0.4505) H11(0.3165) H10(0.1324) H9(0.082399) H63(0.474699) H7(0.2916) H24(-
 0.4501) H77(-0.6174) H88(0.122701) H86(-0.1151) H26(-0.3544) H1SA(0.125201)
 H1SB(0.119101) H1SC(0.0733) H6(0.3148) H87(0.055201) H25(-0.4664)
 H13A(0.237399) H12A(0.2609) H11A(0.2436) H10A(0.2027) H9A(0.1792) H4SA(0.2839)
 H4SB(0.303801) H4SC(0.223801)
 Fixed Y: H76(0.3484) H55(0.671101) H17(0.521901) H33(0.551001) H19(0.690901)
 H42(0.690101) H79(0.376399) H16(0.484399) H29(0.3749) H72(0.665201)
 H20(0.653901) H84(0.8332) H36(0.372399) H43(0.68) H69(0.4959) H23(0.6091)
 H32(0.5302) H46(0.7663) H71(0.5854) H22(0.5772) H45(0.749499) H3(0.4539)
 H56(0.6877) H78(0.5275) H30(0.3556) H61(0.7377) H59(0.8443) H35(0.3823)
 H68(0.575999) H74(0.4149) H80(0.289599) H58(0.8595) H81(0.2296) H82(0.2591)
 H83(0.346) H39(0.4753) H75(0.3326) H85(0.9276) H65(0.8424) H4(0.4578)
 H62(0.755301) H51(0.768201) H38(0.4628) H52(0.7811) H64(0.8592) H50(0.6849)
 H48(0.628201) H37(0.412399) H49(0.615001) H13(0.537499) H12(0.518901)
 H11(0.475699) H10(0.4512) H9(0.4698) H63(0.8155) H7(0.588201) H24(0.686)
 H77(0.4459) H88(0.905999) H86(1.0137) H26(0.6991) H1SA(0.3735) H1SB(0.3696)
 H1SC(0.4276) H6(0.5905) H87(1.001301) H25(0.7315) H13A(0.631801) H12A(0.6445)
 H11A(0.561901) H10A(0.466599) H9A(0.4539) H4SA(0.6934) H4SB(0.624201)
 H4SC(0.662201)
 Fixed Z: H76(0.628701) H55(0.904699) H17(0.921) H33(0.888301) H19(0.8804)
 H42(0.7011) H79(0.7806) H16(0.868401) H29(0.8541) H72(0.7351) H20(0.829801)
 H84(0.695101) H36(0.9807) H43(0.6399) H69(0.6694) H23(1.0381) H32(0.9452)
 H46(0.625801) H71(0.713201) H22(0.9892) H45(0.563901) H3(0.625701) H56(0.9787)
 H78(0.6456) H30(0.9084) H61(1.0442) H59(0.8784) H35(0.928301) H68(0.6904)
 H74(0.6966) H80(0.7549) H58(0.9518) H81(0.704) H82(0.6804) H83(0.709399)
 H39(1.0169) H75(0.669901) H85(0.6735) H65(1.0145) H4(0.5525) H62(1.119)
 H51(0.4588) H38(1.068901) H52(0.5225) H64(1.089399) H50(0.4514) H48(0.5722)
 H37(1.0505) H49(0.508) H13(0.5297) H12(0.4615) H11(0.4051) H10(0.417)
 H9(0.4852) H63(1.1406) H7(0.653801) H24(1.0186) H77(0.6166) H88(0.772599)
 H86(0.7027) H26(0.9007) H1SA(0.865201) H1SB(0.9156) H1SC(0.888301) H6(0.5811)
 H87(0.7525) H25(0.9506) H13A(0.515301) H12A(0.442599) H11A(0.395201)
 H10A(0.4203) H9A(0.493) H4SA(0.4423) H4SB(0.4526) H4SC(0.477799)
;
_olex2_submission_special_instructions 'No special instructions were received'