Charge transfer salts of tetrathiafulvalene derivatives with magnetic iron(III) oxalate complexes: [TTF]7[Fe(ox)3]2·4H2O, [TTF]5[Fe2(ox)5]·2PhMe·2H2O and [TMTTF]4[Fe2(ox)5]· PhCN·4H2O (TMTTF = tetramethyltetrathiafulvalene) †
Coronado, Eugenio; Galán-Mascarós, José R.; Gómez-García, Carlos J.; Journal of the Chemical Society, Dalton Transactions  (2000) 205–; doi:10.1039/a906893g

data_7008912
_publ_section_title
;
 Charge transfer salts of tetrathiafulvalene derivatives with magnetic
 iron(III) oxalate complexes: [TTF]7[Fe(ox)3]2&#x00B7;4H2O,
 [TTF]5[Fe2(ox)5]&#x00B7;2PhMe&#x00B7;2H2O and
 [TMTTF]4[Fe2(ox)5]&#x00B7; PhCN&#x00B7;4H2O
 (TMTTF&#x2005;=&#x2005;tetramethyltetrathiafulvalene)&#x200A;&#x2020;
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              205
_journal_paper_doi               10.1039/a906893g
_journal_year                    2000
_chemical_formula_sum            'C57 H61 Fe2 N O24 S16'
_chemical_formula_weight         1768.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                118.1100(10)
_cell_angle_beta                 90.6600(10)
_cell_angle_gamma                114.1000(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6100(10)
_cell_length_b                   14.0850(10)
_cell_length_c                   14.2530(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1815.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 '
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7648
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.936
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             910
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0006(4)
_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   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         7268
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.721
_refine_ls_shift/su_mean         0.030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0556P)^2^+3.4195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1553
_reflns_number_gt                4712
_reflns_number_total             7268
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            a906893g.txt
_cod_data_source_block           a
_cod_original_formula_sum        'C57 H61 Fe2 N1 O24 S16'
_cod_database_code               7008912