Single-Chain Magnet (NEt4)[Mn2(5-MeOsalen)2Fe(CN)6] Made of MnIII-FeIII-MnIII Trinuclear Single-Molecule Magnet with an ST=9/2 Spin Ground State
Marilena Ferbinteanu; Hitoshi Miyasaka; Wolfgang Wernsdorfer; Kazuya Nakata; Ken-ichi Sugiura; Masahiro Yamashita; Claude Coulon; Rodolphe Clérac; Journal of the American Chemical Society 127 (2005) 3090–3099; doi:10.1021/ja0468123

data_4111497
_publ_section_title
;
 Single-Chain Magnet (NEt4)[Mn2(5-MeOsalen)2Fe(CN)6] Made of
 MnIII-FeIII-MnIII Trinuclear Single-Molecule Magnet with an ST=9/2 Spin
 Ground State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3090
_journal_page_last               3099
_journal_paper_doi               10.1021/ja0468123
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C50 H56 Fe N11 Mn2 O8 '
_chemical_formula_sum            'C50 H56 Fe Mn2 N11 O8'
_chemical_formula_weight         1104.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.32(2)
_cell_angle_beta                 70.98(2)
_cell_angle_gamma                74.77(2)
_cell_formula_units_Z            1
_cell_length_a                   9.877(3)
_cell_length_b                   11.162(4)
_cell_length_c                   12.536(5)
_cell_measurement_reflns_used    3618
_cell_measurement_temperature    117.1
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      3.4
_cell_volume                     1259.6(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.8180
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.31
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   psi-scans
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       prism
_exptl_crystal_F_000             573.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     368
_refine_ls_number_reflns         4356
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0019Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                3132
_reflns_number_total             6759
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0468123si20041105_035128.cif
_cod_data_source_block           '__Mn5Me-FeCN'
_cod_original_formula_sum        'C50 H56 Fe N11 Mn2 O8 '
_cod_database_code               4111497