Magnetic Studies on Hexahalorhenate(IV) Salts of Ferrocenium Cations [Fe(C5R5)2]2[ReX6] (R = H, CH3; X = Cl, Br, I)
Ricardo González; Raúl Chiozzone; Carlos Kremer; Francesca Guerra; Giovanni De Munno; Francesc Lloret; Miguel Julve; Juan Faus; Inorganic Chemistry 43 (2004) 3013–3019; doi:10.1021/ic030302c

data_4310896
_publ_section_title
;
 Magnetic Studies on Hexahalorhenate(IV) Salts of Ferrocenium Cations
 [Fe(C5R5)2]2[ReX6] (R = H, CH3; X = Cl, Br, I)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3013
_journal_page_last               3019
_journal_paper_doi               10.1021/ic030302c
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C20 H20 Cl6 Fe2 Re'
_chemical_formula_weight         770.96
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b 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                   14.099(2)
_cell_length_b                   16.125(2)
_cell_length_c                   22.133(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5031.9(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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
'Bruker R3m/V automatic four-circle diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4675
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.50
_exptl_absorpt_coefficient_mu    6.581
_exptl_absorpt_correction_T_max  0.3129
_exptl_absorpt_correction_T_min  0.1734
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0568P)^2^+16.7566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1190
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2705
_reflns_number_total             4461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030302c_1.cif
_cod_data_source_block           1
_cod_database_code               4310896