A coordinatively unsaturated mononuclear europium(III) complex: a luminescent sensor for adenosine monophosphate in aqueous media.
Biswas, Raju; Das, Manik; Ahmed, Toushique; Laha, Soumik; Samanta, Bidhan Chandra; Gomila, Rosa M.; Frontera, Antonio; Pramanik, Goutam; Maity, Tithi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16056–16069; doi:10.1039/d5dt01849h

data_7719530
_publ_section_title
;
 A coordinatively unsaturated mononuclear europium(III) complex: a
 luminescent sensor for adenosine monophosphate in aqueous media.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16056
_journal_page_last               16069
_journal_paper_doi               10.1039/d5dt01849h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety
'C42 H34 Eu F6 N12 O15 S2, C F3 O3 S, 2(C4 H10 O)'
_chemical_formula_sum            'C51 H44 Eu F9 N12 O20 S3'
_chemical_formula_weight         1564.12
_chemical_name_systematic        RB
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-01-04
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-01-05 deposited with the CCDC.	2025-09-22 downloaded from the CCDC.
;
_cell_angle_alpha                110.990(3)
_cell_angle_beta                 108.537(3)
_cell_angle_gamma                91.304(3)
_cell_formula_units_Z            2
_cell_length_a                   13.1729(13)
_cell_length_b                   15.8006(17)
_cell_length_c                   17.7785(19)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    172.59
_cell_measurement_theta_max      26.57
_cell_measurement_theta_min      2.25
_cell_volume                     3236.4(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      172.59
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            38680
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.877
_diffrn_reflns_theta_min         2.253
_diffrn_source                   'sealed tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5694
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0961 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.7639.
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    1.605
_exptl_crystal_description       prism
_exptl_crystal_F_000             1572
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.489
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         13847
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0607P)^2^+3.9334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10190
_reflns_number_total             13847
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01849h2.cif
_cod_data_source_block           mo_pg120724_0m_a
_cod_depositor_comments          'Adding full bibliography for 7719530.cif.'
_cod_database_code               7719530
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_max   0.882
_shelx_estimated_absorpt_t_min   0.863
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 C47, C45, O46, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C49 \\sim C48 \\sim O46 \\sim C45 \\sim C47: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 C41, C43, O6, C42, C44, C47, C45, O46, C48, C49
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Rotating group:
 O3(H3A,H3B)
5.b Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C42(H42A,H42B), C45(H45A,H45B), C48(H48A,H48B)
5.c Aromatic/amide H refined with riding coordinates:
 N6(H6), N5(H5), N9(H9), N10(H10), C6(H6A), C26(H26), C33(H33), C29(H29),
 C3(H3), C10(H10A), C1(H1), C13(H13), C9(H9A), C2(H2), C4(H4), C31(H31),
 C11(H11), C24(H24), C16(H16), C40(H40), C20(H20), C23(H23), C17(H17), C21(H21),
  C30(H30), C19(H19), C39(H39), C22(H22), C37(H37), C36(H36)
5.d Idealised Me refined as rotating group:
 C41(H41A,H41B,H41C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C), C49(H49A,H49B,
 H49C)
;
_shelx_res_checksum              21421
_olex2_submission_special_instructions 'No special instructions were received'