Effect of f-f interactions on quantum tunnelling of the magnetization: mono- and dinuclear Dy(iii) phthalocyaninato triple-decker single-molecule magnets with the same octacoordination environment.
Katoh, Keiichi; Asano, Rina; Miura, Akira; Horii, Yoji; Morita, Takaumi; Breedlove, Brian K.; Yamashita, Masahiro; Dalton transactions (Cambridge, England : 2003) 43 (2014) 7716–7725; doi:10.1039/c4dt00042k

data_7030762
_publ_section_title
;
 Effect of f-f interactions on quantum tunnelling of the magnetization:
 mono- and dinuclear Dy(iii) phthalocyaninato triple-decker
 single-molecule magnets with the same octacoordination environment.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7716
_journal_page_last               7725
_journal_paper_doi               10.1039/c4dt00042k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C196 H250 Dy N24 O26 Y'
_chemical_formula_weight         3609.61
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.3560(10)
_cell_angle_beta                 90.5370(10)
_cell_angle_gamma                100.8650(10)
_cell_formula_units_Z            1
_cell_length_a                   13.2019(8)
_cell_length_b                   17.8511(11)
_cell_length_c                   20.6088(12)
_cell_measurement_reflns_used    26183
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.1566
_cell_measurement_theta_min      1.7833
_cell_volume                     4541.4(5)
_computing_cell_refinement       'APEX2 v2013.4-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.30C (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      91
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker SMART ApexII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24073
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP; Bruker AXS
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1907
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.143
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         18048
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+5.7133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                16671
_reflns_number_total             18048
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt00042k2.cif
_cod_data_source_block           130806_0m_a
_cod_depositor_comments          'Adding full bibliography for 7030762.cif.'
_cod_database_code               7030762