Energy exchange between Nd<sup>3+</sup> and Er<sup>3+</sup> centers within molecular complexes.
Maniaki, Diamantoula; Sickinger, Annika; Barrios, Leoní A; Aguilà, David; Roubeau, Olivier; Guyot, Yannick; Riobé, François; Maury, Olivier; Abad Galán, Laura; Aromí, Guillem; Chemical science 15 (2024) 18295–18302; doi:10.1039/d4sc03994g

data_1572905
_publ_section_title
;
 Energy exchange between Nd<sup>3+</sup> and Er<sup>3+</sup> centers
 within molecular complexes.
;
_journal_issue                   44
_journal_name_full               'Chemical science'
_journal_page_first              18295
_journal_page_last               18302
_journal_paper_doi               10.1039/d4sc03994g
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C105 H69 Er2 N5 Nd O18, 11(C5 H5 N), N O3'
_chemical_formula_sum            'C160 H124 Er2 N17 Nd O21'
_chemical_formula_weight         3099.51
_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
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-04-28 deposited with the CCDC.	2024-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                108.849(5)
_cell_angle_beta                 108.693(5)
_cell_angle_gamma                92.157(5)
_cell_formula_units_Z            2
_cell_length_a                   16.4316(16)
_cell_length_b                   19.5670(17)
_cell_length_c                   23.352(2)
_cell_measurement_reflns_used    9848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.57
_cell_volume                     6646.6(11)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\f and \w rotation with narrow frames'
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0853
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            88536
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.728
_exptl_absorpt_coefficient_mu    1.716
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.3002
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       plate
_exptl_crystal_F_000             3134
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.555
_refine_diff_density_min         -2.466
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1909
_refine_ls_number_reflns         22606
_refine_ls_number_restraints     1019
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0558
_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^)+(0.0491P)^2^+30.8098P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1499
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16335
_reflns_number_total             22606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03994g2.cif
_cod_data_source_block           md103
_cod_depositor_comments          'Adding full bibliography for 1572905.cif.'
_cod_database_code               1572905
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              43083
_shelx_hkl_checksum              18128