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_4113585
_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            'C84 H74 Cl40 Mn12 O49 P2'
_chemical_formula_weight         4006.79
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method
'minor manual editing of SDT2CIF v. 1.2 output'
_cell_angle_alpha                108.768(12)
_cell_angle_beta                 93.808(11)
_cell_angle_gamma                97.151(12)
_cell_formula_units_Z            2
_cell_length_a                   15.373(8)
_cell_length_b                   22.127(11)
_cell_length_c                   22.273(12)
_cell_measurement_reflns_used    1016
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.79
_cell_measurement_theta_min      2.22
_cell_volume                     7072(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999), XTEL (local package)'
_computing_molecular_graphics    'XTEL, local package'
_computing_publication_material  'XTEL, local package'
_computing_structure_refinement  'XTEL, local package'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 44.52
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_measurement_details
'   0.30 degree frames measured for  10.14 seconds each'
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  5724
_diffrn_reflns_number            3
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.8
_diffrn_standards_decay_%        0.
_diffrn_standards_interval_time  614
_diffrn_standards_number         1017
_exptl_absorpt_coefficient_mu    1.8877
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.718830
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       plate
_exptl_crystal_F_000             3960
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .45
_exptl_crystal_size_min          .45
_refine_diff_density_max         1.93
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.3134
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1466
_refine_ls_number_reflns         5724
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.2504
_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         0.0669
_reflns_number_gt                5724
_reflns_number_total             26153
_reflns_threshold_expression     'Fo^2^> 2.00\s(Fo^2^)'
_cod_data_source_file            ja021066s_2.cif
_cod_data_source_block           MSC00124
_cod_database_code               4113585