The Properties of the [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets in Truly Axial Symmetry: [Mn12O12(O2CCH2Br)16(H2O)4].4CH2Cl2
Nicole E. Chakov; Sheng-Chiang Lee; Andrew G. Harter; Philip L. Kuhns; Arneil P. Reyes; Stephen O. Hill; N. S. Dalal; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou; Journal of the American Chemical Society 128 (2006) 6975–6989; doi:10.1021/ja060796n

data_4110611
_publ_section_title
;
 The Properties of the [Mn12O12(O2CR)16(H2O)4] Single-Molecule Magnets in
 Truly Axial Symmetry: [Mn12O12(O2CCH2Br)16(H2O)4].4CH2Cl2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6975
_journal_page_last               6989
_journal_paper_doi               10.1021/ja060796n
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C36 H40 Br16 Cl8 Mn12 O48'
_chemical_formula_weight         3462.12
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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            4
_cell_length_a                   26.9948(16)
_cell_length_b                   26.9948(16)
_cell_length_c                   12.7245(11)
_cell_measurement_reflns_used    94
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     9272.6(11)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1231
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28637
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.51
_diffrn_standards_decay_%        none
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.786
_exptl_absorpt_correction_T_max  0.3970
_exptl_absorpt_correction_T_min  0.2312
_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    2.480
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             6544
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.905
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5327
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0568
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0865P)^2^+41.2748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1543
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                3860
_reflns_number_total             5327
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja060796nsi20060210_125823.cif
_cod_data_source_block           nc23
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4110611