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_4310898
_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            'C10 H15 Cl1.5 Fe0.5 Re0.25'
_chemical_formula_weight         262.87
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_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            16
_cell_length_a                   15.8583(5)
_cell_length_b                   15.9368(5)
_cell_length_c                   16.9816(6)
_cell_measurement_temperature    150(2)
_cell_volume                     4291.8(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6312
_diffrn_reflns_theta_full        56.13
_diffrn_reflns_theta_max         56.13
_diffrn_reflns_theta_min         3.93
_exptl_absorpt_coefficient_mu    14.379
_exptl_absorpt_correction_T_max  0.2374
_exptl_absorpt_correction_T_min  0.0134
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2116
_refine_diff_density_max         0.641
_refine_diff_density_min         -1.295
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         1437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.182
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0782P)^2^+25.8400P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                1395
_reflns_number_total             1437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030302c_3.cif
_cod_data_source_block           3
_cod_original_formula_sum        'C10 H15 Cl1.50 Fe0.50 Re0.25'
_cod_database_code               4310898