Synthesis, Structure, and Spectroscopic and Magnetic Characterization of [Mn12O12(O2CCH2But)16(MeOH)4].MeOH, a Mn12 Single-Molecule Magnet with True Axial Symmetry
Christos Lampropoulos; Muralee Murugesu; Andrew G. Harter; Wolfgang Wernsdofer; Stephen Hill; Naresh S. Dalal; Arneil P. Reyes; Philip L. Kuhns; Khalil A. Abboud; George Christou; Inorganic Chemistry 52 (2013) 258–272; doi:10.1021/ic301764t

data_4331665
_publ_section_title
;
 Synthesis, Structure, and Spectroscopic and Magnetic Characterization of
 [Mn12O12(O2CCH2But)16(MeOH)4].MeOH, a Mn12 Single-Molecule Magnet with
 True Axial Symmetry
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              258
_journal_page_last               272
_journal_paper_doi               10.1021/ic301764t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C101 H192 Mn12 O49'
_chemical_formula_weight         2849.83
_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_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                   21.5248(6)
_cell_length_b                   21.5248(6)
_cell_length_c                   15.2323(8)
_cell_measurement_reflns_used    168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     7057.4(5)
_computing_cell_refinement       'Bruker SMART & SAINT (Bruker 1998)'
_computing_data_collection       'Bruker SMART (Bruker 1998)'
_computing_data_reduction        'Bruker SHELXTL (Bruker 2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SMART CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23276
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.7452
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'based on measured indexed crystal faces, SHELXTL (Bruker 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             2980
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.645(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7930
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                7144
_reflns_number_total             7930
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic301764t_si_002.cif
_cod_data_source_block           xm138
_cod_database_code               4331665