A New Family of 1D Exchange Biased Heterometal Single-Molecule Magnets: Observation of Pronounced Quantum Tunneling Steps in the Hysteresis Loops of Quasi-Linear {Mn2Ni3} Clusters
Animesh Das; Klaus Gieb; Yulia Krupskaya; Serhiy Demeshko; Sebastian Dechert; Rüdiger Klingeler; Vladislav Kataev; Bernd Büchner; Paul Müller; Franc Meyer; Journal of the American Chemical Society 133 (2011) 3433–3443; doi:10.1021/ja108740c

data_4105725
_publ_contact_author_address
; Institut f\"ur Anorganische Chemie
  Georg August Universit\"at G\"ottingen
  Tammannstra\&se 4
  D-37077 G\"ottingen
  Germany
;
_publ_contact_author_email       franc.meyer@chemie.uni-goettingen.de
_publ_contact_author_fax         49(551)393063
_publ_contact_author_name        'Prof. Dr. Franc Meyer'
_publ_contact_author_phone       49(551)393012
_publ_section_title
;
 A New Family of 1D Exchange Biased Heterometal Single-Molecule Magnets:
 Observation of Pronounced Quantum Tunneling Steps in the Hysteresis Loops
 of Quasi-Linear {Mn2Ni3} Clusters
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3433
_journal_page_last               3443
_journal_paper_doi               10.1021/ja108740c
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C66 H60 Cl2 Mn2 N12 Ni3 O14, 8(C H2 Cl2)'
_chemical_formula_sum            'C74 H76 Cl18 Mn2 N12 Ni3 O14'
_chemical_formula_weight         2281.58
_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                90.078(6)
_cell_angle_beta                 115.446(6)
_cell_angle_gamma                108.250(6)
_cell_formula_units_Z            1
_cell_length_a                   13.3948(10)
_cell_length_b                   13.8821(10)
_cell_length_c                   14.6735(12)
_cell_measurement_reflns_used    25369
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.70
_cell_measurement_theta_min      1.56
_cell_volume                     2310.3(4)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_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  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25369
_diffrn_reflns_theta_full        25.70
_diffrn_reflns_theta_max         25.70
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    1.452
_exptl_absorpt_correction_T_max  0.8624
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_description       plate
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.252
_refine_diff_density_min         -1.328
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         8716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0905
_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^)+(0.0936P)^2^+33.2907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2571
_refine_ls_wR_factor_ref         0.2672
_reflns_number_gt                6642
_reflns_number_total             8716
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108740c_si_002_3.cif
_cod_data_source_block           ad24nt-1x8CH2Cl2
_cod_original_cell_volume        2310.3(3)
_cod_database_code               4105725