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_7060754
_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         'C98 H70 Eu N5 O15 Zn2, 2(C2 H3 N)'
_chemical_formula_sum            'C102 H76 Eu N7 O15 Zn2'
_chemical_formula_weight         1922.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-09-11
_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                 100.1210(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.502(2)
_cell_length_b                   14.3818(11)
_cell_length_c                   20.1905(16)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.54
_cell_volume                     8719.2(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.968
_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  0.0488
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            24100
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.250
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0625 before and 0.0485 after correction.
The Ratio of minimum to maximum transmission is 0.8474.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         9764
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0604P)^2^+20.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7558
_reflns_number_total             9764
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj05994c2.cif
_cod_data_source_block           zn
_cod_depositor_comments
'Adding full bibliography for 7060753--7060757.cif.'
_cod_database_code               7060754
_shelxl_version_number           2014/6
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.661
_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
 C1SA-N1SA
 2.7 with sigma of 0.02
3. Others
 Sof(C6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=
 Sof(H10B)=Sof(C11B)=Sof(H11B)=1-FVAR(1)
 Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=
 Sof(H10A)=Sof(C11A)=Sof(H11A)=FVAR(1)
 Sof(N1S)=Sof(C2S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(H1SC)=1-FVAR(2)
 Sof(C2SA)=Sof(N1SA)=Sof(C1SA)=Sof(H1SD)=Sof(H1SE)=Sof(H1SF)=FVAR(2)
 Fixed U12: Eu1(0) O8(0) N3(0)
 Fixed U23: Eu1(0) O8(0) N3(0)
 Fixed X: Eu1(0) O8(0) N3(0)
 Fixed Z: Eu1(0.25) O8(0.25) N3(0.25)
4.a Riding coordinates:
 C1S(H1SA,H1SB,H1SC), C1SA(H1SD,H1SE,H1SF)
4.b Free rotating group:
 N1S(C2S,C1S)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7B(H7B), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B),
 C12(H12), C13(H13), C16(H16), C17(H17), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C29(H29), C30(H30), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C43(H43), C46(H46), C47(H47), C48(H48), C49(H49), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C11A(H11A)
;
_shelx_res_checksum              8297
_olex2_submission_special_instructions 'No special instructions were received'