Long-lived emission beyond 1000 nm: control of excited-state dynamics in a dinuclear Tb(III)-Nd(III) complex.
Kitagawa, Yuichi; Matsuda, Kenji; da Rosa, Pedro Paulo Ferreira; Fushimi, Koji; Hasegawa, Yasuchika; Chemical communications (Cambridge, England) 57 (2021) 8047–8050; doi:10.1039/d1cc03596g

data_7128683
_publ_section_title
;
 Long-lived emission beyond 1000 nm: control of excited-state dynamics in
 a dinuclear Tb(III)-Nd(III) complex.
;
_journal_issue                   65
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8047
_journal_page_last               8050
_journal_paper_doi               10.1039/d1cc03596g
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         '2(C48 H69 O7 P Tb)'
_chemical_formula_sum            'C98 H138 O14 P2 Tb2'
_chemical_formula_weight         1919.86
_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   geom
_audit_creation_date             2020-02-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-05-31 deposited with the CCDC.	2021-07-15 downloaded from the CCDC.
;
_cell_angle_alpha                88.5491(13)
_cell_angle_beta                 75.5823(11)
_cell_angle_gamma                87.8446(11)
_cell_formula_units_Z            2
_cell_length_a                   13.4524(5)
_cell_length_b                   16.5651(6)
_cell_length_c                   22.9953(9)
_cell_measurement_reflns_used    54491
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.00
_cell_volume                     4958.7(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            71633
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    1.504
_exptl_absorpt_correction_T_max  0.524
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.43
_refine_diff_density_max         1.666
_refine_diff_density_min         -1.878
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1125
_refine_ls_number_reflns         22276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0700
_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^)+(0.0096P)^2^+50.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1693
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18078
_reflns_number_total             22276
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03596g2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7128682--7128683.cif.'
_cod_database_code               7128683
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.564
_shelx_estimated_absorpt_t_min   0.538
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H96A,H96B,H96C} of C96, {H95A,H95B,H95C} of C95, {H69A,
  H69B,H69C} of C69, {H74A,H74B,H74C} of C74, {H75A,H75B,H75C} of C75, {H76A,
  H76B,H76C} of C76, {H77A,H77B,H77C} of C77, {H79A,H79B,H79C} of C79, {H80A,
  H80B,H80C} of C80, {H83A,H83B,H83C} of C83, {H88A,H88B,H88C} of C88, {H89A,
  H89B,H89C} of C89, {H93A,H93B,H93C} of C93, {H64A,H64B,H64C} of C64, {H34A,
  H34B,H34C} of C34, {H7A,H7B,H7C} of C7, {H8A,H8B,H8C} of C8, {H12A,H12B,H12C}
  of C12, {H13A,H13B,H13C} of C13, {H14A,H14B,H14C} of C14, {H16A,H16B,H16C} of
  C16, {H17A,H17B,H17C} of C17, {H18A,H18B,H18C} of C18, {H19A,H19B,H19C} of
  C19, {H20A,H20B,H20C} of C20, {H21A,H21B,H21C} of C21, {H22A,H22B,H22C} of
  C22, {H23A,H23B,H23C} of C23, {H25A,H25B,H25C} of C25, {H26A,H26B,H26C} of C26
 At 1.5 times of:
  {H2AD,H2AE,H2AF} of C2AB, {H1AD,H1AE,H1AF} of C1AB, {H0AD,H0AE,H0AF} of
  C0AB, {H2AA,H2AB,H2AC} of C2AA, {H1AA,H1AB,H1AC} of C1AA, {H0AA,H0AB,H0AC} of
  C0AA, {H27D,H27E,H27F} of C27B, {H28D,H28E,H28F} of C28B, {H29D,H29E,H29F} of
  C29B, {H29A,H29B,H29C} of C29A, {H28A,H28B,H28C} of C28A, {H27A,H27B,H27C} of
  C27A
2. Rigid bond restraints
 C27A, C28A, C29A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C27A \\sim C28A \\sim C29A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
4. Others
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C28B)=Sof(H28D)=Sof(H28E)=
 Sof(H28F)=Sof(C27B)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(1)
 Sof(C0AB)=Sof(H0AD)=Sof(H0AE)=Sof(H0AF)=Sof(C1AB)=Sof(H1AD)=Sof(H1AE)=
 Sof(H1AF)=Sof(C2AB)=Sof(H2AD)=Sof(H2AE)=Sof(H2AF)=1-FVAR(2)
 Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AA)=Sof(H1AB)=
 Sof(H1AC)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C35(H35), C36(H36), C39(H39),
 C40(H40), C41(H41), C42(H42), C46(H46), C47(H47), C48(H48), C53(H53), C58(H58),
  C59(H59), C61(H61), C65(H65), C67(H67), C71(H71), C72(H72), C73(H73),
 C78(H78), C81(H81), C86(H86), C90(H90), C91(H91), C92(H92)
5.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C34(H34A,
 H34B,H34C), C64(H64A,H64B,H64C), C69(H69A,H69B,H69C), C74(H74A,H74B,H74C),
 C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C79(H79A,H79B,
 H79C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C), C89(H89A,
 H89B,H89C), C93(H93A,H93B,H93C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C),
 C29B(H29D,H29E,H29F), C28B(H28D,H28E,H28F), C27B(H27D,H27E,H27F), C0AA(H0AA,
 H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C2AA(H2AA,H2AB,H2AC), C0AB(H0AD,H0AE,H0AF),
 C1AB(H1AD,H1AE,H1AF), C2AB(H2AD,H2AE,H2AF)
;
_shelx_res_checksum              27327
_shelx_hkl_checksum              35027
_olex2_submission_special_instructions 'No special instructions were received'