Miguel Quirós; Juan M. Salas; Personal communication to COD  (2011) –; doi:

data_3500001
_journal_name_full               'Personal communication to COD'
_journal_year                    2011
_chemical_formula_moiety         '2 (C9 H9 N4 O4 1+), Fe H12 O6 2+, 4 (H2 O)'
_chemical_formula_sum            'C18 H38 Fe N8 O18'
_chemical_formula_weight         710.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                105.260(10)
_cell_angle_beta                 95.100(10)
_cell_angle_gamma                115.580(10)
_cell_formula_units_Z            1
_cell_length_a                   8.1720(10)
_cell_length_b                   9.1441(6)
_cell_length_c                   11.945(2)
_cell_measurement_temperature    293(2)
_cell_volume                     755.39(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.975
_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  0.1513
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5131
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             372
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.596
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4291
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.596
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1296
_refine_ls_wR_factor_ref         0.1315
_reflns_number_gt                3985
_reflns_number_total             4291
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            feteof.cif
_cod_data_source_block           feteof
_cod_original_cell_volume        755.39(16)
_cod_database_code               3500001
_cod_database_fobs_code          3500001