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_4337020
_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            'C32 H14 F4 Fe N4 S10'
_chemical_formula_weight         906.92
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_date             2012-02-15T10:29:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.920(12)
_cell_angle_beta                 91.646(12)
_cell_angle_gamma                93.844(11)
_cell_formula_units_Z            2
_cell_length_a                   10.408(6)
_cell_length_b                   10.656(7)
_cell_length_c                   14.902(9)
_cell_measurement_reflns_used    3035
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4546
_cell_measurement_theta_min      3.0271
_cell_volume                     1635.9(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.955
_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  0.0773
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13130
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.157
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_description       Needle
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.855
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         7150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1760
_refine_ls_R_factor_gt           0.0861
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1977
_refine_ls_wR_factor_ref         0.2651
_reflns_number_gt                3291
_reflns_number_total             7150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4022678_si_002_2.cif
_cod_data_source_block           '[FcS4TTF(SMe)2](F4TCNQ)-100K'
_cod_original_cell_volume        1636.0(1)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4337020