A Bell-Shaped Mn11Gd2 Single-Molecule Magnet
Valeriu M. Mereacre; Ayuk M. Ako; Rodolphe Clérac; Wolfgang Wernsdorfer; George Filoti; Juan Bartolomé; Christopher E. Anson; Annie K. Powell; Journal of the American Chemical Society 129 (2007) 9248–9249; doi:10.1021/ja071073m

data_4109725
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       powell@aoc.uni-karlsruhe.de
_publ_contact_author_phone       '+44 721 608 2135'
_publ_section_title
;
 A Bell-Shaped Mn11Gd2 Single-Molecule Magnet
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9248
_journal_page_last               9249
_journal_paper_doi               10.1021/ja071073m
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C111 H157.6 Gd2 Mn11 N15 O58.4'
_chemical_formula_weight         3555.36
_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                86.985(1)
_cell_angle_beta                 78.083(1)
_cell_angle_gamma                72.737(1)
_cell_formula_units_Z            2
_cell_length_a                   15.8893(10)
_cell_length_b                   17.5285(11)
_cell_length_c                   27.2474(17)
_cell_measurement_reflns_used    13072
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.25
_cell_volume                     7090.5(8)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2000)'
_computing_data_reduction        'SAINT+ 6.0 (Bruker AXS Inc., 2000)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0790
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            33399
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.957
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_description       block
_exptl_crystal_F_000             3598
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_platon_squeeze_details
; 
A.L. Spek, Acta Cryst., 1990, A46, C34
;
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1408
_refine_ls_number_reflns         28136
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0357P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0907
_reflns_number_gt                18065
_reflns_number_total             28136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja071073msi20070221_095558.cif
_cod_data_source_block           l608as
_cod_original_formula_sum        'C111 H157.60 Gd2 Mn11 N15 O58.40'
_cod_database_code               4109725