The Origin of Transverse Anisotropy in Axially Symmetric Single Molecule Magnets
Anne-Laure Barra; Andrea Caneschi; Andrea Cornia; Dante Gatteschi; Lapo Gorini; Leo-Philipp Heiniger; Roberta Sessoli; Lorenzo Sorace; Journal of the American Chemical Society 129 (2007) 10754–10762; doi:10.1021/ja0717921

data_4109835
_publ_section_title
;
 The Origin of Transverse Anisotropy in Axially Symmetric Single Molecule
 Magnets
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10754
_journal_page_last               10762
_journal_paper_doi               10.1021/ja0717921
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C100 H188 Mn12 O48, C1 H3 O1'
_chemical_formula_sum            'C101 H191 Mn12 O49'
_chemical_formula_weight         2848.8
_chemical_name_common            Mn12tert-butyl-acetate
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-01-17T17:04:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   21.481(5)
_cell_length_b                   21.481(5)
_cell_length_c                   15.148(5)
_cell_measurement_reflns_used    10255
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.08
_cell_measurement_theta_min      4.25
_cell_volume                     6990(3)
_computing_cell_refinement       'Crysalis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'Crysalis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'Crysalis RED, Oxford Diffraction Ltd.'
_computing_molecular_graphics    'ORTEP32 (Farrugia 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97 (Altomare at al.,1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.841
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega-2 theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10255
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         4.24
_exptl_absorpt_coefficient_mu    1.119
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
        'abspack(Crysalis RED,Oxford diffraction Ltd.)'
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             2978.0
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.333
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881 2312 Friedel pairs '
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5344
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0875P)^2^+22.6218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                4465
_reflns_number_total             5344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0717921si20070314_104831.cif
_cod_data_source_block           raccolta150ksw1_2fin
_cod_database_code               4109835