Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex and Environmental Influences on the Magnetization Relaxation of (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]
Monica Soler; Wolfgang Wernsdorfer; Khalil A. Abboud; John C. Huffman; Ernest R. Davidson; David N. Hendrickson; George Christou; Journal of the American Chemical Society 125 (2003) 3576–3588; doi:10.1021/ja021066s

data_4113586
_publ_section_title
;
 Single-Molecule Magnets: Two-Electron Reduced Version of a Mn12 Complex
 and Environmental Influences on the Magnetization Relaxation of
 (PPh4)2[Mn12O12(O2CCHCl2)16(H2O)4]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3576
_journal_page_last               3588
_journal_paper_doi               10.1021/ja021066s
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C86 H76 Cl44 Mn12 O48 P2'
_chemical_formula_weight         4158.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 97.767(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.713(2)
_cell_length_b                   14.8714(8)
_cell_length_c                   27.042(2)
_cell_measurement_temperature    193(2)
_cell_volume                     7456.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1027
_diffrn_reflns_av_sigmaI/netI    0.1385
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.864
_exptl_absorpt_correction_T_max  0.8967
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_meas      0
_exptl_crystal_description       needles
_exptl_crystal_F_000             4108
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.960
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       0.00115(11)
_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   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     863
_refine_ls_number_reflns         17067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1364
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0809P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                8409
_reflns_number_total             17067
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja021066s_3.cif
_cod_data_source_block           ms08
_cod_original_cell_volume        7456.2(7)
_cod_database_code               4113586