Octanuclear {Ln(III)8} (Ln = Gd, Tb, Dy, Ho) Macrocyclic Complexes in a Cyclooctadiene-like Conformation: Manifestation of Slow Relaxation of Magnetization in the Dy(III) Derivative
Vadapalli Chandrasekhar; Prasenjit Bag; Enrique Colacio; Inorganic Chemistry 52 (2013) 4562–4570; doi:10.1021/ic400091j

data_4334507
_publ_section_title
;
 Octanuclear {Ln(III)8} (Ln = Gd, Tb, Dy, Ho) Macrocyclic Complexes in a
 Cyclooctadiene-like Conformation: Manifestation of Slow Relaxation of
 Magnetization in the Dy(III) Derivative
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4562
_journal_page_last               4570
_journal_paper_doi               10.1021/ic400091j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C112 H192 N16 O48 Tb8'
_chemical_formula_weight         3802.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.261(3)
_cell_length_b                   18.261(3)
_cell_length_c                   44.911(9)
_cell_measurement_reflns_used    8899
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.16
_cell_measurement_theta_min      2.40
_cell_volume                     14976(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40483
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.585045
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_F_000             7520
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6960
_refine_ls_number_restraints     15
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_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0475
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0675P)^2^+222.7720P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1333
_reflns_number_gt                5730
_reflns_number_total             6960
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400091j_si_001_2.cif
_cod_data_source_block           Tb8
_cod_original_cell_volume        14975(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C112 H192 N16 O48 Tb8 '
_cod_database_code               4334507