Oximate-Bridged Trinuclear Dy-Cu-Dy Complex Behaving as a Single-Molecule Magnet and Its Mechanistic Investigation
Fumihito Mori; Tetsuya Nyui; Takayuki Ishida; Takashi Nogami; Kwang-Yong Choi; Hiroyuki Nojiri; Journal of the American Chemical Society 128 (2006) 1440–1441; doi:10.1021/ja057183f

data_4110383
_publ_contact_author_address
;
    Department of Applied Physics and Chemistry, The University of
    Electro-Communications, Chofu, Tokyo 182-8585, Japan
;
_publ_contact_author_email       ' ishi@pc.uec.ac.jp '
_publ_contact_author_fax         ' +81-424-43-5501 '
_publ_contact_author_name        ' Takayuki Ishida'
_publ_contact_author_phone       ' +81-424-43-5490 '
_publ_section_title
;
 Oximate-Bridged Trinuclear Dy-Cu-Dy Complex Behaving as a Single-Molecule
 Magnet and Its Mechanistic Investigation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1440
_journal_page_last               1441
_journal_paper_doi               10.1021/ja057183f
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C52 H22 Cu Dy2 F36 N6 O14 '
_chemical_formula_sum            'C52 H22 Cu Dy2 F36 N6 O14'
_chemical_formula_weight         2027.27
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2004-12-25
_audit_creation_method           'by CrystalStructure v3.5.1'
_cell_angle_alpha                90
_cell_angle_beta                 92.09(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.368(4)
_cell_length_b                   25.41(1)
_cell_length_c                   15.691(7)
_cell_measurement_reflns_used    28181
_cell_measurement_temperature    90(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0.8
_cell_volume                     3334(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo K a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14606
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.733
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_description       block
_exptl_crystal_F_000             1946.00
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.12
_refine_diff_density_min         -2.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     513
_refine_ls_number_reflns         7134
_refine_ls_R_factor_gt           0.062
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0001Fo^2^ + 6.0000 s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.061
_reflns_number_gt                4452
_reflns_number_total             7303
_reflns_threshold_expression     'F^2^\\langle2.0 s(F^2^)'
_cod_data_source_file            ja057183fsi20051028_123053.cif
_cod_data_source_block           '_[{Dy(hfac)3}2{Cu(dpk)2}]___'
_cod_original_cell_volume        3333(2)
_cod_original_formula_sum        'C52 H22 Cu Dy2 F36 N6 O14 '
_cod_database_code               4110383