[MIII(dmit)2]–Coordinated MnIIISalen-Type Dimers (MIII= NiIII, AuIII; dmit2-= 1,3-Dithiol-2-thione-4,5-dithiolate): Design of Single-Component Conducting Single-Molecule Magnet-Based Materials
Hiroki Hiraga; Hitoshi Miyasaka; Rodolphe Clérac; Marc Fourmigué; Masahiro Yamashita; Inorganic Chemistry 48 (2009) 2887–2898; doi:10.1021/ic802110b

data_4301812
_publ_section_title
;
[MIII(dmit)2]--Coordinated MnIIISalen-Type Dimers (MIII= NiIII, AuIII;
dmit2-= 1,3-Dithiol-2-thione-4,5-dithiolate): Design of Single-Component
Conducting Single-Molecule Magnet-Based Materials
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2887
_journal_page_last               2898
_journal_paper_doi               10.1021/ic802110b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C56 H52 Mn2 N4 Ni2 O8 S20'
_chemical_formula_weight         1777.52
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.125(6)
_cell_angle_beta                 74.769(5)
_cell_angle_gamma                79.107(6)
_cell_formula_units_Z            1
_cell_length_a                   8.671(2)
_cell_length_b                   13.178(3)
_cell_length_c                   15.701(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1658.8(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16825
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.618
_exptl_absorpt_correction_T_max  0.7380
_exptl_absorpt_correction_T_min  0.6425
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                5402
_reflns_number_total             7597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic802110b_si_002_1.cif
_cod_data_source_block           1a
_cod_database_code               4301812