d-Electron-Induced Negative Magnetoresistance of a π-d Interaction System Based on a Brominated-TTF Donor
Junichi Nishijo; Akira Miyazaki; Toshiaki Enoki; Ryoji Watanabe; Yoshiyuki Kuwatani; Masahiko Iyoda; Inorganic Chemistry 44 (2005) 2493–2506; doi:10.1021/ic048548k

data_4308947
_publ_contact_author             'Toshiaki Enoki'
_publ_contact_author_email       tenoki@chem.titech.ac.jp
_publ_section_title
;
d-Electron-Induced Negative Magnetoresistance of a \p-d Interaction System
Based on a Brominated-TTF Donor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2493
_journal_page_last               2506
_journal_paper_doi               10.1021/ic048548k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H8 Br8 Fe S12'
_chemical_formula_weight         1280.07
_chemical_name_common
; 
(4,5-dibromo-4',5'-ethylenedithiotetrathiafulvalene)2(tetrabromo iron)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2xb'
_symmetry_space_group_name_H-M   'I 2/b 1 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.26(16)
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.066(10)
_cell_length_b                   13.10(2)
_cell_length_c                   35.65(9)
_cell_measurement_temperature    293(2)
_cell_volume                     3300(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.621
_diffrn_measured_fraction_theta_max 0.621
_diffrn_measurement_device_type  'Rigaku AFC7R with CCD detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0693
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            7286
_diffrn_reflns_theta_full        30.76
_diffrn_reflns_theta_max         30.76
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    10.915
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          1mm
_exptl_crystal_size_mid          0.1mm
_exptl_crystal_size_min          0.05mm
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3205
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.2377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1321
_reflns_number_gt                2287
_reflns_number_total             3205
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048548ksi20041016_122440_1.cif
_cod_data_source_block           (EDT-TTFBr2)2FeBr4
_cod_database_code               4308947