From a Dy(III) Single Molecule Magnet (SMM) to a Ferromagnetic [Mn(II)Dy(III)Mn(II)] Trinuclear Complex
Asamanjoy Bhunia; Michael T. Gamer; Liviu Ungur; Liviu F. Chibotaru; Annie K. Powell; Yanhua Lan; Peter W. Roesky; Fabian Menges; Christoph Riehn; Gereon Niedner-Schatteburg; Inorganic Chemistry 51 (2012) 9589–9597; doi:10.1021/ic300065x

data_4330286
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT)
      Institut fuer Anorganische Chemie
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_contact_author_email       roesky@kit.edu
_publ_contact_author_fax         '+49 721 6084854'
_publ_contact_author_phone       '+49 721 6086117'
_publ_section_title
;
 From a Dy(III) Single Molecule Magnet (SMM) to a Ferromagnetic
 [Mn(II)Dy(III)Mn(II)] Trinuclear Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9589
_journal_page_last               9597
_journal_paper_doi               10.1021/ic300065x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C44 H50 N8 O12 Dy, C2 H22 N O12'
_chemical_formula_sum            'C46 H72 Dy N9 O24'
_chemical_formula_weight         1297.63
_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                74.850(2)
_cell_angle_beta                 66.944(2)
_cell_angle_gamma                71.621(2)
_cell_formula_units_Z            2
_cell_length_a                   12.9580(3)
_cell_length_b                   15.2000(4)
_cell_length_c                   16.4680(4)
_cell_measurement_temperature    173(2)
_cell_volume                     2796.72(13)
_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/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0979
_diffrn_reflns_av_sigmaI/netI    0.0694
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30623
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  0.7037
_exptl_absorpt_correction_T_min  0.4807
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       prism
_exptl_crystal_F_000             1338
_exptl_crystal_size_max          0.644
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.270
_refine_diff_density_max         2.351
_refine_diff_density_min         -2.773
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         12726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0695P)^2^+1.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1199
_reflns_number_gt                11999
_reflns_number_total             12726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300065x_si_002_1.cif
_cod_data_source_block           1
_cod_original_cell_volume        2796.72(12)
_cod_database_code               4330286