Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d and π Spins on Ferrocene-Tetrathiafulvalene Hybrids
Tetsuro Kusamoto; Hiroshi Nishihara; Reizo Kato; Inorganic Chemistry 52 (2013) 13809–13811; doi:10.1021/ic4022678

data_4337019
_publ_contact_author_address
;
The University of Tokyo
7-3-1 Hongo Bunkyo-ku Tokyo 113-0033
Japan
;
_publ_contact_author_email       kusamoto@chem.s.u-tokyo.ac.jp
_publ_contact_author_name        'Tetsuro Kusamoto'
_publ_section_title
;
 Substituent-Dependent Spin-Density Distribution and Coexistence of Fe 3d
 and \p Spins on Ferrocene-Tetrathiafulvalene Hybrids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13809
_journal_page_last               13811
_journal_paper_doi               10.1021/ic4022678
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C20 H14 Fe S10'
_chemical_formula_weight         630.76
_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_date             2012-03-01T16:24:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.046(4)
_cell_angle_beta                 93.837(4)
_cell_angle_gamma                93.571(5)
_cell_formula_units_Z            4
_cell_length_a                   7.651(2)
_cell_length_b                   15.821(4)
_cell_length_c                   19.096(4)
_cell_measurement_reflns_used    4721
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0482
_cell_volume                     2295.4(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18616
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         10072
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.3126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1634
_reflns_number_gt                6200
_reflns_number_total             10072
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4022678_si_002_1.cif
_cod_data_source_block           FcS4TTF(SMe)2-100k
_cod_original_cell_volume        2295.8(9)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4337019