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_4330287
_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 H44 Dy Mn2 N8 O12, 2(C6 H16 N), O4 Cl, 2(H2 O)'
_chemical_formula_sum            'C56 H80 Cl Dy Mn2 N10 O18'
_chemical_formula_weight         1489.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             10-10-01
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                77.331(3)
_cell_angle_beta                 85.548(3)
_cell_angle_gamma                73.002(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8248(3)
_cell_length_b                   15.9097(5)
_cell_length_c                   19.8563(6)
_cell_measurement_reflns_used    67991
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      1.54
_cell_volume                     3190.30(17)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.697
_diffrn_measured_fraction_theta_max 0.697
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.0737
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            49900
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.667
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6457
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       plate
_exptl_crystal_F_000             1526
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.246
_refine_diff_density_max         0.549
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         7909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1013
_reflns_number_gt                6655
_reflns_number_total             7909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300065x_si_002_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        3190.30(16)
_cod_database_code               4330287