Initial Observation of Magnetization Hysteresis and Quantum Tunneling in Mixed Manganese-Lanthanide Single-Molecule Magnets
Abhudaya Mishra; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Journal of the American Chemical Society 126 (2004) 15648–15649; doi:10.1021/ja0452727

data_4113231
_publ_section_title
;
 Initial Observation of Magnetization Hysteresis and Quantum Tunneling in
 Mixed Manganese-Lanthanide Single-Molecule Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15648
_journal_page_last               15649
_journal_paper_doi               10.1021/ja0452727
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C142 H139 Dy4 Mn11 N20 O66'
_chemical_formula_weight         4436.07
_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                64.970(1)
_cell_angle_beta                 67.295(1)
_cell_angle_gamma                65.611(1)
_cell_formula_units_Z            1
_cell_length_a                   16.5705(11)
_cell_length_b                   17.2926(11)
_cell_length_c                   18.6213(12)
_cell_measurement_reflns_used    176
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     4256.6(5)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0926
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28031
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.610
_exptl_absorpt_correction_T_max  0.9057
_exptl_absorpt_correction_T_min  0.5553
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             2198
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.438
_refine_diff_density_min         -1.126
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         18684
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0541P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                12052
_reflns_number_total             18684
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja0452727si20041027_032814.cif
_cod_data_source_block           am47
_cod_database_code               4113231