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_4105723
_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 H66 Br2 Mn2 N12 Ni3 O14, 8(C H2 Cl2)'
_chemical_formula_sum            'C74 H82 Br2 Cl16 Mn2 N12 Ni3 O14'
_chemical_formula_weight         2376.55
_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                91.803(5)
_cell_angle_beta                 112.666(5)
_cell_angle_gamma                105.470(5)
_cell_formula_units_Z            1
_cell_length_a                   13.2372(8)
_cell_length_b                   13.2997(9)
_cell_length_c                   14.6782(9)
_cell_measurement_reflns_used    24303
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      1.75
_cell_volume                     2271.8(3)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0427
_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       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24303
_diffrn_reflns_theta_full        25.71
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    2.297
_exptl_absorpt_correction_T_max  0.6293
_exptl_absorpt_correction_T_min  0.2962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.937
_refine_diff_density_min         -2.030
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         8589
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0550
_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^)+(0.0867P)^2^+6.4207P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1560
_reflns_number_gt                6946
_reflns_number_total             8589
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja108740c_si_002_1.cif
_cod_data_source_block           ad40-2x8CH2Cl2
_cod_original_cell_volume        2271.8(2)
_cod_database_code               4105723