Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations
Sheng Zhang; Haipeng Wu; Lin Sun; Hongshan Ke; Sanping Chen; Bing Yin; Qing Wei; Desuo Yang; Shengli Gao; Journal of Materials Chemistry C 5 (2017) 1369–1382; doi:10.1039/C6TC05188J

data_7235175
_publ_section_title
;
 Ligand field fine-tuning on the modulation of the magnetic properties and
 relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs):
 synthesis, structure, magnetism and ab initio calculations
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1369
_journal_page_last               1382
_journal_paper_doi               10.1039/C6TC05188J
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C43 H32 Dy F9 N2 O6'
_chemical_formula_sum            'C43 H32 Dy F9 N2 O6'
_chemical_formula_weight         1006.21
_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
_cell_angle_alpha                87.902(5)
_cell_angle_beta                 74.279(5)
_cell_angle_gamma                71.393(4)
_cell_formula_units_Z            4
_cell_length_a                   12.429(3)
_cell_length_b                   17.651(4)
_cell_length_c                   21.655(5)
_cell_measurement_reflns_used    21152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      0.978
_cell_volume                     4327.5(18)
_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      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1255
_diffrn_reflns_av_unetI/netI     0.2946
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21152
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.978
_exptl_absorpt_coefficient_mu    1.813
_exptl_absorpt_correction_T_max  0.696
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.095
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.277
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         15050
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0845P)^2^+270.3752P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2561
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7990
_reflns_number_total             15050
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1369.cif
_cod_data_source_block           xb8570_0m
_cod_database_code               7235175