Biferrocene-M(mnt)2 Charge-Transfer Complexes (M = Ni, Co; mnt = Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties
Tomoyuki Mochida; Kousuke Takazawa; Hideaki Matsui; Masashi Takahashi; Masuo Takeda; Michiko Sato; Yutaka Nishio; Koji Kajita; Hatsumi Mori; Inorganic Chemistry 44 (2005) 8628–8641; doi:10.1021/ic048285u

data_4309905
_publ_section_title
;
Biferrocene-M(mnt)2 Charge-Transfer Complexes (M = Ni, Co; mnt =
Maleonitriledithiolate). Structure, Valence States, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8628
_journal_page_last               8641
_journal_paper_doi               10.1021/ic048285u
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C34 H30 Fe2 N4 Ni S4 '
_chemical_formula_sum            'C34 H30 Fe2 N4 Ni S4'
_chemical_formula_weight         793.27
_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                85.97(12)
_cell_angle_beta                 76.01(11)
_cell_angle_gamma                81.14(12)
_cell_formula_units_Z            6
_cell_length_a                   12.86(3)
_cell_length_b                   17.74(5)
_cell_length_c                   21.91(6)
_cell_measurement_reflns_used    18348
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     4789(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9683
_diffrn_measured_fraction_theta_max 0.9683
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            43093
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.773
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.361
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.20
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1306
_refine_ls_number_reflns         19001
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.009Fo^2^ + 1.000\s^2^(Fo)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2010
_reflns_number_gt                18934
_reflns_number_total             21287
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic048285usi20041207_073623_2.cif
_cod_data_source_block           '__1a(90K)'
_cod_original_cell_volume        4791(22)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C34 H30 Fe2 N4 Ni S4 '
_cod_database_code               4309905