Synthesis, Structure, and Magnetic Properties of a New Family of Tetra-nuclear {Mn2IIILn2} (Ln = Dy, Gd, Tb, Ho) Clusters With an Arch-Type Topology: Single-Molecule Magnetism Behavior in the Dysprosium and Terbium Analogues
Vadapalli Chandrasekhar; Prasenjit Bag; Manfred Speldrich; Jan van Leusen; Paul Kögerler; Inorganic Chemistry 52 (2013) 5035–5044; doi:10.1021/ic302742u

data_4334629
_publ_section_title
;
 Synthesis, Structure, and Magnetic Properties of a New Family of
 Tetra-nuclear {Mn2IIILn2} (Ln = Dy, Gd, Tb, Ho) Clusters With an
 Arch-Type Topology: Single-Molecule Magnetism Behavior in the Dysprosium
 and Terbium Analogues
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5035
_journal_page_last               5044
_journal_paper_doi               10.1021/ic302742u
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C61 H105 Cl2 Ho2 Mn2 N4 O25'
_chemical_formula_weight         1802.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 108.600(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   15.665(5)
_cell_length_b                   32.486(5)
_cell_length_c                   15.691(5)
_cell_measurement_reflns_used    6501
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.19
_cell_measurement_theta_min      2.31
_cell_volume                     7568(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40300
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.540
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.681065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       Block
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.028
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     897
_refine_ls_number_reflns         14027
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      2.633
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0579
_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^)+(0.0982P)^2^+6.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                10246
_reflns_number_total             14027
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302742u_si_002_4.cif
_cod_data_source_block           Mn2Ho2
_cod_database_code               4334629