Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two Magnetization Relaxation Processes in Mn12 Complexes
Sheila M. J. Aubin; Ziming Sun; Hilary J. Eppley; Evan M. Rumberger; Ilia A. Guzei; Kirsten Folting; Peter K. Gantzel; Arnold L. Rheingold; George Christou; David N. Hendrickson; Inorganic Chemistry 40 (2001) 2127–2146; doi:10.1021/ic000911+

data_4327561
_publ_contact_author
;
     David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of California at San Diego
     La Jolla, CA 92093
;
_publ_section_title
;
 Single-Molecule Magnets: Jahn-Teller Isomerism and the Origin of Two
 Magnetization Relaxation Processes in Mn12 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2127
_journal_page_last               2146
_journal_paper_doi               10.1021/ic000911+
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C128 H112 Mn12 O51'
_chemical_formula_weight         3125.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.2650(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.2794(4)
_cell_length_b                   32.3271(4)
_cell_length_c                   29.8738(6)
_cell_measurement_temperature    223(2)
_cell_volume                     27907.2(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1324
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29287
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         0.93
_exptl_absorpt_coefficient_mu    1.131
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             12704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.648
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.085
_refine_ls_goodness_of_fit_obs   1.262
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1710
_refine_ls_number_reflns         29279
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_restrained_S_obs      1.262
_refine_ls_R_factor_all          0.1958
_refine_ls_R_factor_obs          0.0880
_refine_ls_shift/esd_max         -0.167
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2860
_refine_ls_wR_factor_obs         0.2158
_reflns_number_observed          13048
_reflns_number_total             29287
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0009112B_5.cif
_cod_data_source_block           complex7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4327561