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_4327559
_publ_contact_author
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     David N. Hendrickson
     Department of Chemistry and Biochemistry-0358
     University of California at San Diego
     La Jolla, CA 92093
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_publ_section_title
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 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            'C136 H128 Mn12 O50'
_chemical_formula_weight         3221.66
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 125.84
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.4589(5)
_cell_length_b                   18.2288(2)
_cell_length_c                   26.5882(4)
_cell_measurement_temperature    193(2)
_cell_volume                     15896.3(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(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    0.2174
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            17138
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    0.994
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             6576
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.490
_refine_diff_density_min         -1.155
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.183
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         17123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_restrained_S_obs      1.183
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_obs          0.1021
_refine_ls_shift/esd_max         0.579
_refine_ls_shift/esd_mean        0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1543P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3220
_refine_ls_wR_factor_obs         0.2488
_reflns_number_observed          7155
_reflns_number_total             17138
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0009112B_3.cif
_cod_data_source_block           complex6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1543P)^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^)+(0.1543P)^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_original_cell_volume        15897.1(4)
_cod_database_code               4327559