Structural Characterization, Magnetic Properties, and Electrospray Mass Spectrometry of Two Jahn-Teller Isomers of the Single-Molecule Magnet Mn~12~O~12~(CF~3~COO)~16~(H~2~O)~4~
Hanhua Zhao; Curtis P. Berlinguette; John Bacsa; Andrey V. Prosvirin; Jitendra K. Bera; Shane E. Tichy; Eric J. Schelter; Kim R. Dunbar; Inorganic Chemistry 43 (2004) 1359–1369; doi:10.1021/ic030144p

data_4310587
_publ_contact_author_address
;
Department of Chemistry
Texas A&M University
College Station
TX77842-3012
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         '979 845 7177'
_publ_contact_author_name        'Kim R. Dunbar'
_publ_contact_author_phone       '979 845 5235'
_publ_section_title
;
 Structural Characterization, Magnetic Properties, and Electrospray Mass
 Spectrometry of Two Jahn-Teller Isomers of the Single-Molecule Magnet
 Mn~12~O~12~(CF~3~COO)~16~(H~2~O)~4~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1359
_journal_page_last               1369
_journal_paper_doi               10.1021/ic030144p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C36 H18 F54 Mn12 O56'
_chemical_formula_weight         3031.68
_chemical_name_common            Compound1
_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_creation_date             'May 01 16:12:13 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.128(5)
_cell_length_b                   18.128(5)
_cell_length_c                   13.048(3)
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.17
_cell_volume                     4287.9(19)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'SMART APEX CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5905
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    1.92
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.7852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    2.233
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.00000(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         4281
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          4.443
_refine_ls_shift/su_mean         0.047
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+16.3186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1199
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3644
_reflns_number_total             4281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030144p.cif
_cod_data_source_block           Mn12-cluster\Paper\1.CIF
_cod_database_code               4310587