Metallic Conductivity and Ferromagnetic Interaction of Iron(III) d Spins in the Needle Crystals of (Ethylenedithiotetrathiafulvalenoquinone-1,3-dithiolemethide)2.FeBr4 Salt
Takuya Matsumoto; Tsuyoshi Kominami; Kazumasa Ueda; Toyonari Sugimoto; Toshiji Tada; Satoru Noguchi; Harukazu Yoshino; Keizo Murata; Motoo Shiro; Ei-ichi Negishi; Naoki Toyota; Satoshi Endo; Kazuko Takahashi; Inorganic Chemistry 41 (2002) 4763–4769; doi:10.1021/ic020143h

data_4318431
_publ_contact_author_address
;
Research Institute for Advanced Science
and Technology, Osaka Prefecture University,
Osaka 599-8570, Japan
;
_publ_contact_author_email       ' toyonari@iwate.riast.osakafu-u.ac.jp '
_publ_contact_author_fax         ' 81 72 252 4175 '
_publ_contact_author_name        ' Takuya Matsumoto, et al.'
_publ_contact_author_phone       ' 81 72 252 4175 '
_publ_section_title
;
 Metallic Conductivity and Ferromagnetic Interaction of Iron(III) d Spins
 in the Needle Crystals of
 (Ethylenedithiotetrathiafulvalenoquinone-1,3-dithiolemethide)2.FeBr4 Salt
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4763
_journal_page_last               4769
_journal_paper_doi               10.1021/ic020143h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '2(C11 H6 O1 S8 0.5+), Br4 Fe1 1-'
_chemical_formula_sum            'C22 H12 Br4 Fe O2 S16'
_chemical_formula_weight         1196.76
_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                81.460(9)
_cell_angle_beta                 88.397(6)
_cell_angle_gamma                80.859(4)
_cell_formula_units_Z            1
_cell_length_a                   6.699(1)
_cell_length_b                   7.092(1)
_cell_length_c                   19.579(3)
_cell_measurement_reflns_used    4300
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      24.4
_cell_measurement_theta_min      1.0
_cell_volume                     908.2(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'teXsan (MSC & Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_refinement  'teXsan (MSC & Rigaku, 1999)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5769
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_exptl_absorpt_coefficient_mu    5.774
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.624
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         3.23
_refine_diff_density_min         -1.47
_refine_ls_abs_structure_details
;
The absolute crystal structure was determined based on Flack's parameter
refined for 4629 reflections involving 1545 Friedel mates.
;
_refine_ls_abs_structure_Flack   -0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.685
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3084
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.0095
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07700(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2175
_reflns_number_gt                2355
_reflns_number_total             3136
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic020143h_1.cif
_cod_data_source_block           opu4
_cod_original_cell_volume        908.3(3)
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C22 H12 Br4 Fe O2 S16 '
_cod_database_code               4318431