Designing a mononuclear DyIII single-molecule magnet (SMM) by using a N,O,N,O-based multichelating Schiff base ligand and a β-diketonate ligand
Zhang, Sheng; Mo, Wenjiao; Yin, Bing; Lü, Xingqiang; Zhang, Jiangwei; New Journal of Chemistry 43 (2019) 454–; doi:10.1039/C8NJ04019B

data_7057981
_publ_section_title
;
 Designing a mononuclear DyIII single-molecule magnet (SMM) by using a
 N,O,N,O-based multichelating Schiff base ligand and a \b-diketonate
 ligand
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              454
_journal_paper_doi               10.1039/C8NJ04019B
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C43 H40 Er F3 N4 O7'
_chemical_formula_weight         949.05
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.177(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9617(6)
_cell_length_b                   11.0136(8)
_cell_length_c                   33.9591(17)
_cell_measurement_reflns_used    2707
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.9870
_cell_measurement_theta_min      4.1280
_cell_volume                     3991.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0911
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            14483
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    4.500
_exptl_absorpt_correction_T_max  0.7148
_exptl_absorpt_correction_T_min  0.6875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0584
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0308P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1206
_reflns_number_gt                4067
_reflns_number_total             7146
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8nj04019b2.cif
_cod_data_source_block           exp_8499
_cod_depositor_comments
'Adding full bibliography for 7057980--7057981.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7057981