Family of Double-Cubane Mn4Ln2 (Ln = Gd, Tb, Dy, Ho) and Mn4Y2 Complexes: A New Mn4Tb2 Single-Molecule Magnet
Arpita Saha; Michael Thompson; Khalil A. Abboud; Wolfgang Wernsdorfer; George Christou; Inorganic Chemistry 50 (2011) 10476–10485; doi:10.1021/ic201683p

data_4326578
_publ_section_title
;
 Family of Double-Cubane Mn4Ln2 (Ln = Gd, Tb, Dy, Ho) and Mn4Y2 Complexes:
 A New Mn4Tb2 Single-Molecule Magnet
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10476
_journal_page_last               10485
_journal_paper_doi               10.1021/ic201683p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C56 H103 Gd2 Mn4 N9 O28'
_chemical_formula_weight         1884.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-09-07 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.651(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.733(4)
_cell_length_b                   13.810(2)
_cell_length_c                   22.262(4)
_cell_measurement_reflns_used    739
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     7357(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w  and \f scans'
_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  0.2226
_diffrn_reflns_av_sigmaI/netI    0.4034
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33866
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.527
_exptl_absorpt_correction_T_max  0.7298
_exptl_absorpt_correction_T_min  0.5584
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      0
_exptl_crystal_description       blocks
_exptl_crystal_F_000             3816
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.687
_refine_diff_density_min         -4.802
_refine_diff_density_rms         0.399
_refine_ls_extinction_coef       0.00013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.196
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8436
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+30.2792P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.1102
_reflns_number_gt                5716
_reflns_number_total             8436
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic201683p_si_001_1.cif
_cod_data_source_block           saha84
_cod_database_code               4326578