Pentanuclear Dysprosium Hydroxy Cluster Showing Single-Molecule-Magnet Behavior
Michael T. Gamer; Yanhua Lan; Peter W. Roesky; Annie K. Powell; Rodolphe Clérac; Inorganic Chemistry 47 (2008) 6581–6583; doi:10.1021/ic8008255

data_4305892
_publ_contact_author
;
      Prof. Dr. Peter Roesky
      Freie Universitaet Berlin
      Fabeckstr. 34-36
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@chemie.fu-berlin.de
_publ_contact_author_fax         +49/(0)3083852440
_publ_contact_author_phone       +49/(0)3083854004
_publ_section_title
;
Pentanuclear Dysprosium Hydroxy Cluster Showing Single-Molecule-Magnet
Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6581
_journal_page_last               6583
_journal_paper_doi               10.1021/ic8008255
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C150 H115 Dy5 O25'
_chemical_formula_sum            'C150 H115 Dy5 O25'
_chemical_formula_weight         3129.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             08-01-11
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.4389(7)
_cell_length_b                   19.4389(7)
_cell_length_c                   18.3815(10)
_cell_measurement_reflns_used    26433
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.66
_cell_volume                     6945.8(5)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'area detector'
_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  0.0597
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33871
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    2.724
_exptl_absorpt_correction_T_max  0.4274
_exptl_absorpt_correction_T_min  0.3664
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3090
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.398
_exptl_crystal_size_min          0.381
_refine_diff_density_max         2.180
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0977P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1307
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                4770
_reflns_number_total             6138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8008255-file001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               4305892