Magnetic and 57Fe Mössbauer Study of the Single Molecule Magnet Behavior of a Dy3Fe7 Coordination Cluster
Ghulam Abbas; Yanhua Lan; Valeriu Mereacre; Wolfgang Wernsdorfer; Rodolphe Clerac; Gernot Buth; Moulay T. Sougrati; Fernande Grandjean; Gary J. Long; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 48 (2009) 9345–9355; doi:10.1021/ic901248r

data_4303306
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+49 721 608 2135'
_publ_section_title
;
Magnetic and 57Fe M\"ossbauer Study of the Single Molecule Magnet Behavior
of a Dy3Fe7 Coordination Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9345
_journal_page_last               9355
_journal_paper_doi               10.1021/ic901248r
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C63 H99 Dy3 Fe7 N25 O26, 7(C H4 O), 2(H2 O)'
_chemical_formula_sum            'C70 H131 Dy3 Fe7 N25 O35'
_chemical_formula_weight         2761.45
_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                90.430(2)
_cell_angle_beta                 92.445(2)
_cell_angle_gamma                98.504(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2482(17)
_cell_length_b                   17.446(2)
_cell_length_c                   21.224(2)
_cell_measurement_reflns_used    11763
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      2.25
_cell_volume                     5212.5(10)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.12 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            44477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    3.152
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.887
_refine_diff_density_min         -1.560
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1213
_refine_ls_number_reflns         24716
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0551
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1065P)^2^+19.4601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                19922
_reflns_number_total             24716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901248r_si_002.cif
_cod_data_source_block           fe7dy3
_cod_original_cell_volume        5212.4(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_database_code               4303306