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_4309906
_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_sum            'C68 H60 Co2 Fe4 N8 S8'
_chemical_formula_weight         1587.00
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.48(5)
_cell_angle_beta                 103.40(4)
_cell_angle_gamma                98.18(5)
_cell_formula_units_Z            2
_cell_length_a                   13.45(4)
_cell_length_b                   14.31(4)
_cell_length_c                   19.42(7)
_cell_measurement_reflns_used    13491
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.6
_cell_volume                     3376(18)
_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    SHELXS97
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9829
_diffrn_measured_fraction_theta_max 0.9829
_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  0.022
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30997
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(Tompa; De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1620.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         75.90
_refine_diff_density_min         -12.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1741
_refine_ls_number_reflns         28749
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0048Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1550
_reflns_number_gt                28680
_reflns_number_total             30997
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic048285usi20041207_073623_3.cif
_cod_data_source_block           '__1b(R.T.)'
_cod_depositor_comments
;

2020-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         793.50
_cod_original_formula_moiety         'C34 H30 Co Fe2 N4 S4 '
_cod_original_formula_units_Z            4
_cod_original_cell_volume        3377(18)
_cod_original_formula_sum        'C34 H30 Co Fe2 N4 S4 '
_cod_database_code               4309906