Dual-sensitized Eu(III)/Tb(III) complexes exhibiting tunable luminescence emission and their application in cellular-imaging.
Zhang, Cui; Ma, Xiufang; Cen, Peipei; Yang, Huifang; He, Zixin; Guo, Yan; Tian, Danian; Liu, Xiangyu; Dalton transactions (Cambridge, England : 2003) 51 (2022) 3180–3187; doi:10.1039/d2dt00051b

data_7709414
_publ_section_title
;
 Dual-sensitized Eu(III)/Tb(III) complexes exhibiting tunable luminescence
 emission and their application in cellular-imaging.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3180
_journal_page_last               3187
_journal_paper_doi               10.1039/d2dt00051b
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C44 H26 Eu F9 N4 O6'
_chemical_formula_sum            'C44 H26 Eu F9 N4 O6'
_chemical_formula_weight         1029.65
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-09 deposited with the CCDC.	2022-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.525(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.0774(10)
_cell_length_b                   27.429(2)
_cell_length_c                   28.137(3)
_cell_measurement_reflns_used    9609
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.34
_cell_volume                     8533.0(13)
_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      298.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            185259
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.496
_diffrn_reflns_theta_min         1.652
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       block
_exptl_crystal_F_000             4080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1321
_refine_ls_number_reflns         19572
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+11.1822P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1167
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15086
_reflns_number_total             19572
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00051b2.cif
_cod_data_source_block           eumxf
_cod_depositor_comments
'Adding full bibliography for 7709413--7709414.cif.'
_cod_original_cell_volume        8533.1(13)
_cod_database_code               7709414
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.859
_shelx_estimated_absorpt_t_min   0.835
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F9-F7 \\sim F8-F7 \\sim F9-F8
 with sigma of 0.02
 F9A-F7A \\sim F8A-F7A \\sim F9A-F8A
 with sigma of 0.02
 F8-C21 \\sim F7-C21 \\sim F9-C21
 with sigma of 0.02
 F8A-C21 \\sim F7A-C21 \\sim F9A-C21
 with sigma of 0.02
 F16A-C65 \\sim F18-C65 \\sim F18A-C65 \\sim F17-C65 \\sim F17A-C65 \\sim
F16-C65
 with sigma of 0.02
 F18A-F16A \\sim F18A-F17A \\sim F17A-F16A
 with sigma of 0.02
 F15A-C55 \\sim F13-C55 \\sim F13A-C55 \\sim F14-C55 \\sim F14A-C55 \\sim
F15-C55
 with sigma of 0.02
 F13-F14 \\sim F13-F15 \\sim F14-F15
 with sigma of 0.02
 F13A-F14A \\sim F13A-F15A \\sim F14A-F15A
 with sigma of 0.02
 F11A-C45 \\sim F10-C45 \\sim F10A-C45 \\sim F12-C45 \\sim F12A-C45 \\sim
F11-C45
 with sigma of 0.02
 F10-F11 \\sim F10-F12 \\sim F11-F12
 with sigma of 0.02
 F10A-F11A \\sim F10A-F12A \\sim F11A-F12A
 with sigma of 0.02
 F1-C1 \\sim F1A-C1 \\sim F3-C1 \\sim F3A-C1 \\sim F2-C1 \\sim F2A-C1
 with sigma of 0.02
 F1-F2 \\sim F1-F3 \\sim F2-F3
 with sigma of 0.02
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.02
 F6A-C11 \\sim F5-C11 \\sim F5A-C11 \\sim F6-C11 \\sim F4A-C11 \\sim F4-C11
 with sigma of 0.02
 F4-F5 \\sim F4-F6 \\sim F5-F6
 with sigma of 0.02
 F4A-F5A \\sim F4A-F6A \\sim F5A-F6A
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C65, F17A, F18A, F16A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C65, F18, F16, F17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21, F9, F8, F7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C21, F8A, F7A, F9A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C55, F14A, F13A, F15A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C55, F14, F13, F15
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C45, F12A, F10A, F11A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C45, F12, F10, F11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F1A, F2A, F3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C1, F3, F1, F2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, F5A, F6A, F4A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C11, F5, F6, F4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Others
 Sof(F9A)=Sof(F8A)=Sof(F7A)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(F18A)=Sof(F16A)=Sof(F17A)=1-FVAR(2)
 Sof(F16)=Sof(F17)=Sof(F18)=FVAR(2)
 Sof(F14A)=Sof(F13A)=Sof(F15A)=1-FVAR(3)
 Sof(F13)=Sof(F14)=Sof(F15)=FVAR(3)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=1-FVAR(4)
 Sof(F10)=Sof(F11)=Sof(F12)=FVAR(4)
 Sof(F3A)=Sof(F1A)=Sof(F2A)=1-FVAR(5)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(5)
 Sof(F5A)=Sof(F6A)=Sof(F4A)=1-FVAR(6)
 Sof(F4)=Sof(F5)=Sof(F6)=FVAR(6)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C40(H40), C41(H41),
 C42(H42), C43(H43), C44(H44), C47(H47), C50(H50), C51(H51), C52(H52), C53(H53),
  C54(H54), C57(H57), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64),
 C67(H67), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
  C77(H77), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
;
_shelx_res_checksum              46616
_shelx_hkl_checksum              25232
_olex2_submission_special_instructions 'No special instructions were received'