Magnetoresistance Effects Evidencing the π−d Interaction in Metallic Organic Conductors, (EDT-DSDTFVO)2•MX4(M = Fe, Ga; X = Cl, Br)
Fujiwara, Hideki; Hayashi, Toshiki; Sugimoto, Toyonari; Nakazumi, Hiroyuki; Noguchi, Satoru; Li, Lin; Yokogawa, Keiichi; Yasuzuka, Syuma; Murata, Keizo; Mori, Takehiko; Inorganic Chemistry 45 (2006) 5712–5714; doi:10.1021/ic060034t

data_4332154
_publ_section_title
;
 Magnetoresistance Effects Evidencing the \p&#x2212;d Interaction in
 Metallic Organic Conductors, (EDT-DSDTFVO)2&#x2022;MX4(M = Fe, Ga; X =
 Cl, Br)
;
_journal_issue                   15
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5712
_journal_page_last               5714
_journal_paper_doi               10.1021/ic060034t
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         '2(C11 H6 O S6 Se2), Br4 Fe '
_chemical_formula_sum            'C22 H12 Br4 Fe O2 S12 Se4'
_chemical_formula_weight         1384.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      36
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.858(7)
_cell_length_b                   7.1440(10)
_cell_length_c                   13.278(3)
_cell_measurement_reflns_used    5400
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3686.0(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0577
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24144
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    9.402
_exptl_absorpt_correction_T_max  0.9118
_exptl_absorpt_correction_T_min  0.6023
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.377
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_extinction_coef       0.00011(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4279
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                3450
_reflns_number_total             4279
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060034tsup1.cif
_cod_data_source_block           '__(EDT-DSDTFVO)2FeBr4'
_cod_original_sg_symbol_H-M      'C m c 21   '
_cod_original_formula_sum        'C22 H12 Br4 Fe O2 S12 Se4 '
_cod_database_code               4332154