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_4327558
_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            'C120 H88 Cl32 Mn12 O48'
_chemical_formula_weight         4091.73
_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'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.1 BETA  output'
_cell_angle_alpha                90
_cell_angle_beta                 102.121(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.697(9)
_cell_length_b                   17.708(4)
_cell_length_c                   30.204(8)
_cell_measurement_reflns_used    116
_cell_measurement_theta_max      15.28
_cell_measurement_theta_min      11.48
_cell_volume                     15529(7)
_computing_cell_refinement       'XTEL, local package'
_computing_data_collection       'NPS, local program'
_computing_data_reduction        'XTEL, local package'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    MULTAN78
_diffrn_measured_fraction_theta_full 0
_diffrn_measurement_device_type  'refurbished Picker diffractometer'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_number            13553
_diffrn_reflns_theta_full        0
_diffrn_standards_decay_%        -4.3
_diffrn_standards_interval_count 300
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.5683
_exptl_absorpt_correction_T_max  0.699
_exptl_absorpt_correction_T_min  0.509
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   Tompa
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_F_000             8144
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       -0.3519E-8
_refine_ls_extinction_expression
;
Larson, A. C. (1967).  Acta Cryst. 23, p. 664.  Eq. (3)
;
_refine_ls_extinction_method     Zachariasen
_refine_ls_goodness_of_fit_ref   2.0347
_refine_ls_matrix_type           full
_refine_ls_R_factor_gt           0.1093
_refine_ls_shift/su_max          0.2224
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w^-1^=\s^2^(F)+(.07F)^2^
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                5235
_reflns_number_total             10080
_reflns_threshold_expression     F^2^>2.33\s(F^2^)
_cod_data_source_file            ic0009112B_2.cif
_cod_data_source_block           MSC96075
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4327558