Crystal Structure and Physical Properties of Conducting Molecular Antiferromagnets with a Halogen-Substituted Donor: (EDO-TTFBr2)2FeX4 (X = Cl, Br)
A. Miyazaki; H. Yamazaki; M. Aimatsu; T. Enoki; R. Watanabe; E. Ogura; Y. Kuwatani; M. Iyoda; Inorganic Chemistry 46 (2007) 3353–3366; doi:10.1021/ic061871y

data_4307334
_publ_section_title
;
Crystal Structure and Physical Properties of Conducting Molecular
Antiferromagnets with a Halogen-Substituted Donor: (EDO-TTFBr2)2FeX4 (X =
Cl, Br)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3353
_journal_page_last               3366
_journal_paper_doi               10.1021/ic061871y
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C8 H4 Br4 Fe0.5 O2 S4'
_chemical_formula_weight         607.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2n'
_symmetry_space_group_name_H-M   'P n c a'
_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            8
_cell_length_a                   12.587(4)
_cell_length_b                   34.246(9)
_cell_length_c                   6.952(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2996.7(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1159
_diffrn_reflns_av_sigmaI/netI    0.1977
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            2783
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    11.755
_exptl_crystal_density_diffrn    2.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_refine_diff_density_max         1.771
_refine_diff_density_min         -1.453
_refine_diff_density_rms         0.291
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.2760
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.472
_refine_ls_shift/su_mean         0.104
_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          0.2170
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                926
_reflns_number_total             2553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061871ysi20060929_013911.cif
_cod_data_source_block           edofebr4
_cod_original_cell_volume        2996.6(16)
_cod_original_formula_sum        'C8 H4 Br4 Fe0.50 O2 S4'
_cod_database_code               4307334