The role of an LMCT state on luminescence quenching in dimeric lanthanide dipivaloylmethanate compounds.
Santos, Paulo R. S.; Jesus, Ashely A. S. S.; Lima, William B.; Silva, Iran F.; Arruda, Joaldo G.; Faustino, Wagner M.; Felinto, Maria Claudia F. C.; Brito, Hermi F.; Costa, Israel F.; Diniz, Renata; Teotonio, Ercules E. S.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9517–9529; doi:10.1039/d5dt00203f

data_7718683
_publ_section_title
;
 The role of an LMCT state on luminescence quenching in dimeric lanthanide
 dipivaloylmethanate compounds.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9517
_journal_page_last               9529
_journal_paper_doi               10.1039/d5dt00203f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C46 H69 O7 P Tb'
_chemical_formula_sum            'C46 H69 O7 P Tb'
_chemical_formula_weight         923.9
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-06-13T14:31:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-03-21 deposited with the CCDC.	2025-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                84.9401(7)
_cell_angle_beta                 86.2469(8)
_cell_angle_gamma                62.2765(10)
_cell_formula_units_Z            2
_cell_length_a                   13.26340(14)
_cell_length_b                   13.99232(12)
_cell_length_c                   15.18516(12)
_cell_measurement_reflns_used    29004
_cell_measurement_temperature    300.15
_cell_measurement_theta_max      79.077
_cell_measurement_theta_min      2.897
_cell_volume                     2483.96(5)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0375395
_diffrn_orient_matrix_UB_12      -0.0729609
_diffrn_orient_matrix_UB_13      0.0860196
_diffrn_orient_matrix_UB_21      0.1072276
_diffrn_orient_matrix_UB_22      0.0161855
_diffrn_orient_matrix_UB_23      -0.0000856
_diffrn_orient_matrix_UB_31      -0.0657531
_diffrn_orient_matrix_UB_32      0.0997559
_diffrn_orient_matrix_UB_33      0.0546053
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52396
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.645
_diffrn_reflns_theta_min         2.923
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.64
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.117
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
        Numerical absorption correction based on gaussian integration over
        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       block
_exptl_crystal_F_000             962
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_min          0.256
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.00134(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     520
_refine_ls_number_reflns         10594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0564P)^2^+0.5137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0913
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0
_reflns_number_gt                9843
_reflns_number_total             10594
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00203f2.cif
_cod_data_source_block           tb-dpm
_cod_depositor_comments
'Adding full bibliography for 7718681--7718683.cif.'
_cod_original_cell_volume        2483.96(4)
_cod_database_code               7718683
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C9B) = Uanis(C10) = Uanis(C10B) = Uanis(C11) = Uanis(C11B)
Uanis(C16) = Uanis(C16B)
Uanis(C20) = Uanis(C20B) = Uanis(C21) = Uanis(C21B) = Uanis(C22) = Uanis(C22B)
Uanis(C5) = Uanis(C5B) = Uanis(C6) = Uanis(C6B) = Uanis(C7) = Uanis(C7B)
Uanis(C27) = Uanis(C27B) = Uanis(C28) = Uanis(C28B) = Uanis(C29) = Uanis(C29B)
3. Others
 Sof(C5B)=Sof(H5BA)=Sof(H5BB)=Sof(H5BC)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=Sof(H6BC)=
 Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=
 Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C11B)=Sof(H11D)=Sof(H11E)=
 Sof(H11F)=Sof(C16B)=Sof(H16D)=Sof(H16E)=Sof(H16F)=Sof(C20B)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=
 Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=1-FVAR(1)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=
 Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C27)=
 Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C13(H13), C24(H24), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C41(H41), C42(H42), C43(H43), C44(H44), C45(H45)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C5B(H5BA,H5BB,H5BC),
 C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
  C11(H11A,H11B,H11C), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C11B(H11D,
 H11E,H11F), C16(H16A,H16B,H16C), C16B(H16D,H16E,H16F), C17(H17A,H17B,H17C),
 C18(H18A,H18B,H18C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C20B(H20D,H20E,H20F), C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C27B(H27D,H27E,
 H27F), C28B(H28D,H28E,H28F), C29B(H29D,H29E,H29F), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_shelx_res_checksum              67199
_shelx_hkl_checksum              88058
_olex2_submission_special_instructions 'No special instructions were received'