Effect of Included Solvent Molecules on the Physical Properties of the Paramagnetic Charge Transfer Salts β''-(bedt-ttf)4[(H3O)Fe(C2O4)3].Solvent (bedt-ttf = Bis(ethylenedithio)tetrathiafulvalene)
Scott S. Turner; Peter Day; K. M. Abdul Malik; Michael B. Hursthouse; Simon J. Teat; Elizabeth J. MacLean; Lee Martin; Samual A. French; Inorganic Chemistry 38 (1999) 3543–3549; doi:10.1021/ic990102u

data_4322161
_publ_section_title
;
 Effect of Included Solvent Molecules on the Physical Properties of the
 Paramagnetic Charge Transfer Salts
 \b''-(bedt-ttf)4[(H3O)Fe(C2O4)3].Solvent (bedt-ttf =
 Bis(ethylenedithio)tetrathiafulvalene)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3543
_journal_page_last               3549
_journal_paper_doi               10.1021/ic990102u
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C51 H32 Fe N O13 S32'
_chemical_formula_weight         1948.55
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 93.273(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2557(15)
_cell_length_b                   19.818(3)
_cell_length_c                   34.801(5)
_cell_measurement_temperature    90(2)
_cell_volume                     7061.7(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.887
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.68830
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.1019
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    1.221
_exptl_crystal_density_diffrn    1.833
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3948
_refine_diff_density_max         1.743
_refine_diff_density_min         -2.672
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.278
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.1240
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=3D1/[\s^2^(Fo^2^)+(0.0648P)^2^+346.7361P] where P=3D(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2952
_refine_ls_wR_factor_ref         0.3087
_reflns_number_gt                6813
_reflns_number_total             9063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990102u_2.cif
_cod_data_source_block           90K
_cod_original_cell_volume        7061.8(17)
_cod_database_code               4322161