Single-Molecule Magnets: A New Approach To Investigate the Electronic Structure of Mn12 Molecules by Scanning Tunneling Spectroscopy
Michael Burgert; Sönke Voss; Simon Herr; Mikhail Fonin; Ulrich Groth; Ulrich Rüdiger; Journal of the American Chemical Society 129 (2007) 14362–14366; doi:10.1021/ja074884z

data_4110161
_publ_contact_author_address
;Universitaet Konstanz 
Fachbereich Chemie
78457 Konstanz
;
_publ_contact_author_email       Michael.Burgert@uni-konstanz.de
_publ_contact_author_fax         +49-7531-884155
_publ_contact_author_name        Burgert
_publ_section_title
;
 Single-Molecule Magnets: A New Approach To Investigate the Electronic
 Structure of Mn12 Molecules by Scanning Tunneling Spectroscopy
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14362
_journal_page_last               14366
_journal_paper_doi               10.1021/ja074884z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C123.72 H82.4 Cl13.03 F16 Mn12 O48'
_chemical_formula_weight         3762.17
_chemical_name_systematic
;
dodecakis(\m~3~-Oxo)-hexadecakis(\m~2~-neopentanoato)-tetra-ethanol-tetra-
manganese(iv)-octa-manganese(iii) chloroform solvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_author_name               'J. Richter'
_audit_contact_author_address
;
   STOE & CIE GmbH
   Hilpertstr. 10
   D-64295 Darmstadt
   Germany
;
_audit_contact_author_email      richter@stoe.com
_audit_contact_author_fax        '+49 6151 988788'
_audit_contact_author_phone      '+49 6151 988720'
_audit_creation_date             07-01-18
_audit_creation_method           'STOE X-RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9874(4)
_cell_length_b                   25.3631(5)
_cell_length_c                   32.8163(5)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     14971.3(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    P.L.U.T.O.N.
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      ' 900 frames, detector distance = 105 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1625
_diffrn_reflns_av_sigmaI/netI    0.1487
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            260504
_diffrn_reflns_theta_full        28.66
_diffrn_reflns_theta_max         28.66
_diffrn_reflns_theta_min         4.60
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_T_max  0.8422
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_F_000             7496.9
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 'Flack (1983), 18254 Friedel pairs'
_refine_ls_abs_structure_Flack   0.532(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.815
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1971
_refine_ls_number_reflns         37570
_refine_ls_number_restraints     1152
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1354
_reflns_number_gt                19439
_reflns_number_total             37570
_reflns_threshold_expression     I>2u(I)
_cod_data_source_file            ja074884zsi20070703_074042.cif
_cod_data_source_block           m
_cod_original_formula_sum        'C123.72 H82.40  Cl13.03  F16 Mn12 O48'
_cod_database_code               4110161