Slow magnetic relaxation and luminescence properties in neodymium(iii)-4,4,4-trifluoro-1-(2-naphthyl)butane-1,3-dionato complexes incorporating bipyridyl ligands
Vicente, Ramon; Tubau, Ànnia; Speed, Saskia; Mautner, Franz A.; Bierbaumer, Florian; Fischer, Roland C.; Massoud, Salah S.; New Journal of Chemistry 45 (2021) 14713–14723; doi:10.1039/D1NJ02583J

data_7060876
_publ_section_title
;
 Slow magnetic relaxation and luminescence properties in
 neodymium(iii)-4,4,4-trifluoro-1-(2-naphthyl)butane-1,3-dionato complexes
 incorporating bipyridyl ligands
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14713
_journal_page_last               14723
_journal_paper_doi               10.1039/D1NJ02583J
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C46 H36 F9 Nd O8'
_chemical_formula_sum            'C46 H36 F9 Nd O8'
_chemical_formula_weight         1031.99
_chemical_name_common            '[Nd(L)3(EtOH)2]'
_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-2016/6
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                89.054(2)
_cell_angle_beta                 85.936(2)
_cell_angle_gamma                74.224(2)
_cell_formula_units_Z            4
_cell_length_a                   9.3963(3)
_cell_length_b                   15.9698(5)
_cell_length_c                   29.1157(8)
_cell_measurement_reflns_used    9785
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.00
_cell_volume                     4193.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19590
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.904
_diffrn_reflns_theta_min         1.325
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.8742
_exptl_absorpt_correction_T_min  0.7139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.130
_refine_diff_density_max         1.843
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1158
_refine_ls_number_reflns         19590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0551P)^2^+11.8934P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16066
_reflns_number_total             19590
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02583j2.cif
_cod_data_source_block           rf1610t
_cod_depositor_comments
'Adding full bibliography for 7060876--7060881.cif.'
_cod_database_code               7060876
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.740
_shelx_estimated_absorpt_t_max   0.846
_shelx_res_checksum              50347