##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in          #
# Acta Crystallographica Section E. It conforms to the requirements of       #
# Notes for Authors for Acta Crystallographica Section E, and has been       #
# peer reviewed under the auspices of the IUCr Commission on Journals.       #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol
monosolvate trihydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     '3(C12 H9 N2 +), C6 Fe N6 3-, C2 H6 O, 3(H2 O)'
_chemical_formula_sum     'C44 H39 Fe N12 O4'
_chemical_formula_iupac     '(C12 H9 N2)3 [Fe (C N)6], C2 H6 O, 3H2 O'
_chemical_formula_weight     855.72
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     20.5744(18)
_cell_length_b     14.8742(13)
_cell_length_c     14.1594(12)
_cell_angle_alpha     90.00
_cell_angle_beta     109.1230(10)
_cell_angle_gamma     90.00
_cell_volume     4094.1(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6253
_cell_measurement_theta_min     2.50
_cell_measurement_theta_max     27.36
_cell_measurement_temperature     173(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colorless
_exptl_crystal_size_max     0.21
_exptl_crystal_size_mid     0.18
_exptl_crystal_size_min     0.16
_exptl_crystal_density_diffrn     1.388
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1780
_exptl_absorpt_coefficient_mu     0.428
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 2004)'
_exptl_absorpt_correction_T_min     0.9154
_exptl_absorpt_correction_T_max     0.9346
_exptl_special_details
;
;
_diffrn_ambient_temperature     173(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker APEXII'
_diffrn_measurement_method     'φ & ω scans'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     35350
_diffrn_reflns_av_R_equivalents     0.0493
_diffrn_reflns_av_sigmaI/netI     0.0507
_diffrn_reflns_theta_min     1.72
_diffrn_reflns_theta_max     27.53
_diffrn_reflns_theta_full     27.53
_diffrn_measured_fraction_theta_max     0.998
_diffrn_measured_fraction_theta_full     0.998
_diffrn_reflns_limit_h_min     -26
_diffrn_reflns_limit_h_max     26
_diffrn_reflns_limit_k_min     -19
_diffrn_reflns_limit_k_max     18
_diffrn_reflns_limit_l_min     -18
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor
wR and goodness of fit S are based on F², conventional
R-factors R are based on F, with F set to zero for
negative F². The threshold expression of F² >
σ(F²) is used only for calculating R-factors(gt) etc.
and is not relevant to the choice of reflections for refinement.
R-factors based on F² are statistically about twice as large
as those based on F, and R- factors based on ALL data will be
even larger.
;
_reflns_number_total     9412
_reflns_number_gt     6179
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0799
_refine_ls_R_factor_gt     0.0417
_refine_ls_wR_factor_gt     0.0965
_refine_ls_wR_factor_ref     0.1151
_refine_ls_goodness_of_fit_ref     1.008
_refine_ls_restrained_S_all     1.008
_refine_ls_number_reflns     9412
_refine_ls_number_parameters     555
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0508P)²+1.7012P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.424
_refine_diff_density_min     -0.460
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0033 0.0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Fe' 'Fe' 0.3463 0.8444
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0061 0.0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O' 0.0106 0.0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H' 0.0000 0.0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'APEX2 (Bruker, 2004)'
_computing_cell_refinement     'SAINT (Bruker, 2004)'
_computing_data_reduction     'SAINT (Bruker, 2004)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2006)'
_computing_publication_material     'SHELXTL (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_symmetry_multiplicity
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    Fe Fe1 0.5000 0.5000 0.5000 0.01691(10) Uani d S 1 2 . .
    O O1 0.61077(8) 0.68067(10) 1.22601(11) 0.0260(4) Uani d . 1 1 . .
    H H1WA 0.5871 0.6602 1.2604 0.039 Uiso d R 1 1 . .
    H H1WB 0.5975 0.7337 1.2064 0.039 Uiso d R 1 1 . .
    N N1 0.53010(10) 0.62058(14) 0.34081(15) 0.0311(5) Uani d . 1 1 . .
    C C1 0.51810(11) 0.57457(15) 0.39874(16) 0.0213(5) Uani d . 1 1 . .
    Fe Fe2 1.0000 0.5000 0.5000 0.01750(11) Uani d S 1 2 . .
    O O2 0.74379(8) 0.17371(11) -0.01841(13) 0.0350(4) Uani d . 1 1 . .
    H H2WA 0.7173 0.1443 0.0054 0.053 Uiso d R 1 1 . .
    H H2WB 0.7779 0.1410 -0.0175 0.053 Uiso d R 1 1 . .
    N N2 0.56126(11) 0.65586(14) 0.64662(15) 0.0339(5) Uani d . 1 1 . .
    C C2 0.53866(12) 0.59643(15) 0.59344(16) 0.0236(5) Uani d . 1 1 . .
    O O3 0.90143(8) 0.68762(10) 0.10957(12) 0.0296(4) Uani d . 1 1 . .
    H H3WA 0.9130 0.6578 0.1638 0.044 Uiso d R 1 1 . .
    H H3WB 0.9316 0.7276 0.1129 0.044 Uiso d R 1 1 . .
    N N3 0.64249(10) 0.40996(14) 0.54417(15) 0.0320(5) Uani d . 1 1 . .
    C C3 0.59010(11) 0.44465(15) 0.52866(16) 0.0226(5) Uani d . 1 1 . .
    O O4 0.74538(11) 0.80279(16) -0.1391(2) 0.0725(8) Uani d . 1 1 . .
    H H4 0.7081 0.8116 -0.1855 0.087 Uiso calc R 1 1 . .
    N N4 0.86099(10) 0.42701(15) 0.50654(15) 0.0344(5) Uani d . 1 1 . .
    C C4 0.91260(11) 0.45459(15) 0.50366(16) 0.0226(5) Uani d . 1 1 . .
    N N5 0.92963(11) 0.60560(14) 0.30400(15) 0.0337(5) Uani d . 1 1 . .
    C C5 0.95502(11) 0.56681(16) 0.37726(17) 0.0237(5) Uani d . 1 1 . .
    N N6 0.98584(11) 0.66414(14) 0.62580(15) 0.0316(5) Uani d . 1 1 . .
    C C6 0.99123(11) 0.60252(15) 0.57895(16) 0.0220(5) Uani d . 1 1 . .
    N N7 0.58878(9) 0.59499(12) 1.05172(13) 0.0208(4) Uani d . 1 1 . .
    H H7A 0.5982 0.6111 1.1146 0.025 Uiso calc R 1 1 . .
    C C7 0.57651(11) 0.65885(16) 0.98177(17) 0.0248(5) Uani d . 1 1 . .
    H H7 0.5778 0.7203 1.0006 0.030 Uiso calc R 1 1 . .
    N N8 0.61145(10) 0.47211(13) 1.20218(14) 0.0250(4) Uani d . 1 1 . .
    C C8 0.56189(11) 0.63637(16) 0.88212(17) 0.0273(5) Uani d . 1 1 . .
    H H8 0.5537 0.6821 0.8328 0.033 Uiso calc R 1 1 . .
    N N9 0.89140(9) 0.61601(13) -0.06545(14) 0.0240(4) Uani d . 1 1 . .
    H H9A 0.8970 0.6263 -0.0021 0.029 Uiso calc R 1 1 . .
    C C9 0.55926(11) 0.54730(17) 0.85518(17) 0.0256(5) Uani d . 1 1 . .
    H H9 0.5487 0.5314 0.7868 0.031 Uiso calc R 1 1 . .
    N N10 0.92307(9) 0.48236(13) 0.07413(14) 0.0237(4) Uani d . 1 1 . .
    C C10 0.57223(10) 0.47915(15) 0.92884(16) 0.0211(5) Uani d . 1 1 . .
    N N11 0.73512(9) 0.38648(14) -0.10638(15) 0.0286(4) Uani d . 1 1 . .
    C C11 0.57002(11) 0.38495(16) 0.90624(17) 0.0249(5) Uani d . 1 1 . .
    H H11 0.5600 0.3659 0.8389 0.030 Uiso calc R 1 1 . .
    N N12 0.76927(9) 0.32388(14) 0.08598(15) 0.0284(5) Uani d . 1 1 . .
    H H12A 0.7607 0.2874 0.0344 0.034 Uiso calc R 1 1 . .
    C C12 0.58206(11) 0.32297(16) 0.98008(17) 0.0261(5) Uani d . 1 1 . .
    H H12 0.5806 0.2609 0.9637 0.031 Uiso calc R 1 1 . .
    C C13 0.59700(10) 0.34912(15) 1.08258(16) 0.0221(5) Uani d . 1 1 . .
    C C14 0.60826(11) 0.28672(16) 1.16144(17) 0.0277(5) Uani d . 1 1 . .
    H H14 0.6071 0.2239 1.1486 0.033 Uiso calc R 1 1 . .
    C C15 0.62086(12) 0.31807(16) 1.25668(18) 0.0315(6) Uani d . 1 1 . .
    H H15 0.6290 0.2772 1.3109 0.038 Uiso calc R 1 1 . .
    C C16 0.62168(12) 0.41098(16) 1.27358(17) 0.0300(5) Uani d . 1 1 . .
    H H16 0.6301 0.4313 1.3401 0.036 Uiso calc R 1 1 . .
    C C17 0.59953(10) 0.44070(15) 1.10768(16) 0.0199(5) Uani d . 1 1 . .
    C C18 0.58720(10) 0.50614(15) 1.02921(15) 0.0194(4) Uani d . 1 1 . .
    C C19 0.87499(12) 0.68438(17) -0.12971(19) 0.0311(6) Uani d . 1 1 . .
    H H19 0.8695 0.7429 -0.1065 0.037 Uiso calc R 1 1 . .
    C C20 0.86585(12) 0.67089(18) -0.23002(19) 0.0345(6) Uani d . 1 1 . .
    H H20 0.8537 0.7197 -0.2757 0.041 Uiso calc R 1 1 . .
    C C21 0.87446(11) 0.58643(18) -0.26289(18) 0.0318(6) Uani d . 1 1 . .
    H H21 0.8687 0.5768 -0.3315 0.038 Uiso calc R 1 1 . .
    C C22 0.89188(11) 0.51358(16) -0.19514(17) 0.0260(5) Uani d . 1 1 . .
    C C23 0.90248(12) 0.42396(18) -0.22367(18) 0.0320(6) Uani d . 1 1 . .
    H H23 0.8981 0.4116 -0.2913 0.038 Uiso calc R 1 1 . .
    C C24 0.91866(12) 0.35646(17) -0.15582(18) 0.0308(6) Uani d . 1 1 . .
    H H24 0.9256 0.2976 -0.1766 0.037 Uiso calc R 1 1 . .
    C C25 0.92544(11) 0.37243(15) -0.05304(16) 0.0235(5) Uani d . 1 1 . .
    C C26 0.94197(12) 0.30442(16) 0.02035(18) 0.0294(5) Uani d . 1 1 . .
    H H26 0.9479 0.2440 0.0030 0.035 Uiso calc R 1 1 . .
    C C27 0.94935(12) 0.32691(16) 0.11723(18) 0.0286(5) Uani d . 1 1 . .
    H H27 0.9610 0.2821 0.1679 0.034 Uiso calc R 1 1 . .
    C C28 0.93975(11) 0.41590(16) 0.14109(17) 0.0268(5) Uani d . 1 1 . .
    H H28 0.9454 0.4299 0.2088 0.032 Uiso calc R 1 1 . .
    C C29 0.91672(10) 0.46000(15) -0.02137(16) 0.0201(5) Uani d . 1 1 . .
    C C30 0.89972(10) 0.53096(15) -0.09443(16) 0.0214(5) Uani d . 1 1 . .
    C C31 0.71790(12) 0.41970(18) -0.19830(18) 0.0332(6) Uani d . 1 1 . .
    H H31 0.7101 0.3785 -0.2521 0.040 Uiso calc R 1 1 . .
    C C32 0.71043(12) 0.51142(19) -0.2212(2) 0.0372(6) Uani d . 1 1 . .
    H H32 0.6975 0.5311 -0.2887 0.045 Uiso calc R 1 1 . .
    C C33 0.72208(12) 0.57241(18) -0.1450(2) 0.0362(6) Uani d . 1 1 . .
    H H33 0.7178 0.6351 -0.1587 0.043 Uiso calc R 1 1 . .
    C C34 0.74048(11) 0.54076(17) -0.04558(19) 0.0298(6) Uani d . 1 1 . .
    C C35 0.75300(12) 0.59971(19) 0.0385(2) 0.0403(7) Uani d . 1 1 . .
    H H35 0.7491 0.6628 0.0278 0.048 Uiso calc R 1 1 . .
    C C36 0.77032(12) 0.5672(2) 0.1328(2) 0.0410(7) Uani d . 1 1 . .
    H H36 0.7782 0.6077 0.1873 0.049 Uiso calc R 1 1 . .
    C C37 0.77683(12) 0.47259(18) 0.15146(19) 0.0332(6) Uani d . 1 1 . .
    C C38 0.79561(13) 0.4349(2) 0.2477(2) 0.0451(7) Uani d . 1 1 . .
    H H38 0.8049 0.4732 0.3043 0.054 Uiso calc R 1 1 . .
    C C39 0.80072(14) 0.3435(2) 0.2609(2) 0.0482(8) Uani d . 1 1 . .
    H H39 0.8135 0.3183 0.3261 0.058 Uiso calc R 1 1 . .
    C C40 0.78688(13) 0.2887(2) 0.17787(19) 0.0398(6) Uani d . 1 1 . .
    H H40 0.7899 0.2253 0.1861 0.048 Uiso calc R 1 1 . .
    C C41 0.76419(10) 0.41360(17) 0.06965(18) 0.0268(5) Uani d . 1 1 . .
    C C42 0.74609(10) 0.44752(16) -0.03118(17) 0.0254(5) Uani d . 1 1 . .
    C C43 0.7239(2) 0.8784(3) 0.0029(3) 0.0806(12) Uani d . 1 1 . .
    H H43A 0.6742 0.8733 -0.0309 0.121 Uiso calc R 1 1 . .
    H H43B 0.7340 0.9349 0.0406 0.121 Uiso calc R 1 1 . .
    H H43C 0.7399 0.8277 0.0489 0.121 Uiso calc R 1 1 . .
    C C44 0.7595(2) 0.8775(3) -0.0716(3) 0.0795(12) Uani d . 1 1 . .
    H H44A 0.7473 0.9333 -0.1116 0.095 Uiso calc R 1 1 . .
    H H44B 0.8096 0.8792 -0.0357 0.095 Uiso calc R 1 1 . .
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s.
planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Fe1 C2 . 1.937(2) ?
    Fe1 C2 3_666 1.937(2) ?
    Fe1 C1 3_666 1.943(2) ?
    Fe1 C1 . 1.943(2) ?
    Fe1 C3 . 1.946(2) ?
    Fe1 C3 3_666 1.946(2) ?
    O1 H1WA . 0.8500 ?
    O1 H1WB . 0.8501 ?
    N1 C1 . 1.155(3) ?
    Fe2 C6 . 1.934(2) ?
    Fe2 C6 3_766 1.934(2) ?
    Fe2 C4 3_766 1.937(2) ?
    Fe2 C4 . 1.937(2) ?
    Fe2 C5 3_766 1.952(2) ?
    Fe2 C5 . 1.952(2) ?
    O2 H2WA . 0.8499 ?
    O2 H2WB . 0.8503 ?
    N2 C2 . 1.156(3) ?
    O3 H3WA . 0.8502 ?
    O3 H3WB . 0.8503 ?
    N3 C3 . 1.149(3) ?
    O4 C44 . 1.432(4) ?
    O4 H4 . 0.8400 ?
    N4 C4 . 1.151(3) ?
    N5 C5 . 1.152(3) ?
    N6 C6 . 1.158(3) ?
    N7 C7 . 1.335(3) ?
    N7 C18 . 1.357(3) ?
    N7 H7A . 0.8800 ?
    C7 C8 . 1.384(3) ?
    C7 H7 . 0.9500 ?
    N8 C16 . 1.324(3) ?
    N8 C17 . 1.362(3) ?
    C8 C9 . 1.375(3) ?
    C8 H8 . 0.9500 ?
    N9 C19 . 1.332(3) ?
    N9 C30 . 1.358(3) ?
    N9 H9A . 0.8800 ?
    C9 C10 . 1.416(3) ?
    C9 H9 . 0.9500 ?
    N10 C28 . 1.334(3) ?
    N10 C29 . 1.357(3) ?
    C10 C18 . 1.410(3) ?
    C10 C11 . 1.435(3) ?
    N11 C31 . 1.327(3) ?
    N11 C42 . 1.361(3) ?
    C11 C12 . 1.354(3) ?
    C11 H11 . 0.9500 ?
    N12 C40 . 1.337(3) ?
    N12 C41 . 1.352(3) ?
    N12 H12A . 0.8800 ?
    C12 C13 . 1.435(3) ?
    C12 H12 . 0.9500 ?
    C13 C17 . 1.404(3) ?
    C13 C14 . 1.412(3) ?
    C14 C15 . 1.369(3) ?
    C14 H14 . 0.9500 ?
    C15 C16 . 1.402(3) ?
    C15 H15 . 0.9500 ?
    C16 H16 . 0.9500 ?
    C17 C18 . 1.436(3) ?
    C19 C20 . 1.385(4) ?
    C19 H19 . 0.9500 ?
    C20 C21 . 1.371(4) ?
    C20 H20 . 0.9500 ?
    C21 C22 . 1.413(3) ?
    C21 H21 . 0.9500 ?
    C22 C30 . 1.406(3) ?
    C22 C23 . 1.430(3) ?
    C23 C24 . 1.354(3) ?
    C23 H23 . 0.9500 ?
    C24 C25 . 1.436(3) ?
    C24 H24 . 0.9500 ?
    C25 C29 . 1.408(3) ?
    C25 C26 . 1.410(3) ?
    C26 C27 . 1.371(3) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.396(3) ?
    C27 H27 . 0.9500 ?
    C28 H28 . 0.9500 ?
    C29 C30 . 1.439(3) ?
    C31 C32 . 1.399(4) ?
    C31 H31 . 0.9500 ?
    C32 C33 . 1.370(4) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.413(4) ?
    C33 H33 . 0.9500 ?
    C34 C42 . 1.401(3) ?
    C34 C35 . 1.432(4) ?
    C35 C36 . 1.354(4) ?
    C35 H35 . 0.9500 ?
    C36 C37 . 1.429(4) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.406(4) ?
    C37 C41 . 1.408(3) ?
    C38 C39 . 1.372(4) ?
    C38 H38 . 0.9500 ?
    C39 C40 . 1.381(4) ?
    C39 H39 . 0.9500 ?
    C40 H40 . 0.9500 ?
    C41 C42 . 1.443(3) ?
    C43 C44 . 1.468(5) ?
    C43 H43A . 0.9800 ?
    C43 H43B . 0.9800 ?
    C43 H43C . 0.9800 ?
    C44 H44A . 0.9900 ?
    C44 H44B . 0.9900 ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    C2 Fe1 C2 . 3_666 180.0 ?
    C2 Fe1 C1 . 3_666 93.08(9) ?
    C2 Fe1 C1 3_666 3_666 86.92(9) ?
    C2 Fe1 C1 . . 86.92(9) ?
    C2 Fe1 C1 3_666 . 93.08(9) ?
    C1 Fe1 C1 3_666 . 180.0 ?
    C2 Fe1 C3 . . 91.20(9) ?
    C2 Fe1 C3 3_666 . 88.80(9) ?
    C1 Fe1 C3 3_666 . 90.25(9) ?
    C1 Fe1 C3 . . 89.75(9) ?
    C2 Fe1 C3 . 3_666 88.80(9) ?
    C2 Fe1 C3 3_666 3_666 91.20(9) ?
    C1 Fe1 C3 3_666 3_666 89.75(9) ?
    C1 Fe1 C3 . 3_666 90.25(9) ?
    C3 Fe1 C3 . 3_666 180.0 ?
    H1WA O1 H1WB . . 109.7 ?
    N1 C1 Fe1 . . 177.9(2) ?
    C6 Fe2 C6 . 3_766 180.0 ?
    C6 Fe2 C4 . 3_766 90.21(9) ?
    C6 Fe2 C4 3_766 3_766 89.79(9) ?
    C6 Fe2 C4 . . 89.79(9) ?
    C6 Fe2 C4 3_766 . 90.21(9) ?
    C4 Fe2 C4 3_766 . 180.0 ?
    C6 Fe2 C5 . 3_766 89.63(9) ?
    C6 Fe2 C5 3_766 3_766 90.37(9) ?
    C4 Fe2 C5 3_766 3_766 91.60(9) ?
    C4 Fe2 C5 . 3_766 88.40(9) ?
    C6 Fe2 C5 . . 90.37(9) ?
    C6 Fe2 C5 3_766 . 89.63(9) ?
    C4 Fe2 C5 3_766 . 88.40(9) ?
    C4 Fe2 C5 . . 91.60(9) ?
    C5 Fe2 C5 3_766 . 180.0 ?
    H2WA O2 H2WB . . 109.4 ?
    N2 C2 Fe1 . . 177.8(2) ?
    H3WA O3 H3WB . . 109.4 ?
    N3 C3 Fe1 . . 178.2(2) ?
    C44 O4 H4 . . 109.5 ?
    N4 C4 Fe2 . . 179.3(2) ?
    N5 C5 Fe2 . . 178.5(2) ?
    N6 C6 Fe2 . . 179.7(2) ?
    C7 N7 C18 . . 122.30(19) ?
    C7 N7 H7A . . 118.9 ?
    C18 N7 H7A . . 118.9 ?
    N7 C7 C8 . . 120.6(2) ?
    N7 C7 H7 . . 119.7 ?
    C8 C7 H7 . . 119.7 ?
    C16 N8 C17 . . 116.6(2) ?
    C9 C8 C7 . . 119.4(2) ?
    C9 C8 H8 . . 120.3 ?
    C7 C8 H8 . . 120.3 ?
    C19 N9 C30 . . 122.2(2) ?
    C19 N9 H9A . . 118.9 ?
    C30 N9 H9A . . 118.9 ?
    C8 C9 C10 . . 120.3(2) ?
    C8 C9 H9 . . 119.8 ?
    C10 C9 H9 . . 119.8 ?
    C28 N10 C29 . . 116.4(2) ?
    C18 C10 C9 . . 117.7(2) ?
    C18 C10 C11 . . 118.9(2) ?
    C9 C10 C11 . . 123.4(2) ?
    C31 N11 C42 . . 116.2(2) ?
    C12 C11 C10 . . 120.5(2) ?
    C12 C11 H11 . . 119.7 ?
    C10 C11 H11 . . 119.7 ?
    C40 N12 C41 . . 122.2(2) ?
    C40 N12 H12A . . 118.9 ?
    C41 N12 H12A . . 118.9 ?
    C11 C12 C13 . . 121.4(2) ?
    C11 C12 H12 . . 119.3 ?
    C13 C12 H12 . . 119.3 ?
    C17 C13 C14 . . 117.0(2) ?
    C17 C13 C12 . . 119.8(2) ?
    C14 C13 C12 . . 123.2(2) ?
    C15 C14 C13 . . 119.0(2) ?
    C15 C14 H14 . . 120.5 ?
    C13 C14 H14 . . 120.5 ?
    C14 C15 C16 . . 119.5(2) ?
    C14 C15 H15 . . 120.3 ?
    C16 C15 H15 . . 120.3 ?
    N8 C16 C15 . . 123.8(2) ?
    N8 C16 H16 . . 118.1 ?
    C15 C16 H16 . . 118.1 ?
    N8 C17 C13 . . 124.1(2) ?
    N8 C17 C18 . . 117.20(19) ?
    C13 C17 C18 . . 118.6(2) ?
    N7 C18 C10 . . 119.62(19) ?
    N7 C18 C17 . . 119.59(19) ?
    C10 C18 C17 . . 120.8(2) ?
    N9 C19 C20 . . 120.6(2) ?
    N9 C19 H19 . . 119.7 ?
    C20 C19 H19 . . 119.7 ?
    C21 C20 C19 . . 119.4(2) ?
    C21 C20 H20 . . 120.3 ?
    C19 C20 H20 . . 120.3 ?
    C20 C21 C22 . . 120.3(2) ?
    C20 C21 H21 . . 119.9 ?
    C22 C21 H21 . . 119.9 ?
    C30 C22 C21 . . 117.8(2) ?
    C30 C22 C23 . . 118.7(2) ?
    C21 C22 C23 . . 123.4(2) ?
    C24 C23 C22 . . 121.0(2) ?
    C24 C23 H23 . . 119.5 ?
    C22 C23 H23 . . 119.5 ?
    C23 C24 C25 . . 121.1(2) ?
    C23 C24 H24 . . 119.5 ?
    C25 C24 H24 . . 119.5 ?
    C29 C25 C26 . . 117.0(2) ?
    C29 C25 C24 . . 119.7(2) ?
    C26 C25 C24 . . 123.3(2) ?
    C27 C26 C25 . . 118.9(2) ?
    C27 C26 H26 . . 120.5 ?
    C25 C26 H26 . . 120.5 ?
    C26 C27 C28 . . 119.7(2) ?
    C26 C27 H27 . . 120.2 ?
    C28 C27 H27 . . 120.2 ?
    N10 C28 C27 . . 123.7(2) ?
    N10 C28 H28 . . 118.2 ?
    C27 C28 H28 . . 118.2 ?
    N10 C29 C25 . . 124.3(2) ?
    N10 C29 C30 . . 117.3(2) ?
    C25 C29 C30 . . 118.4(2) ?
    N9 C30 C22 . . 119.6(2) ?
    N9 C30 C29 . . 119.4(2) ?
    C22 C30 C29 . . 121.0(2) ?
    N11 C31 C32 . . 124.4(2) ?
    N11 C31 H31 . . 117.8 ?
    C32 C31 H31 . . 117.8 ?
    C33 C32 C31 . . 119.0(2) ?
    C33 C32 H32 . . 120.5 ?
    C31 C32 H32 . . 120.5 ?
    C32 C33 C34 . . 119.0(2) ?
    C32 C33 H33 . . 120.5 ?
    C34 C33 H33 . . 120.5 ?
    C42 C34 C33 . . 117.2(2) ?
    C42 C34 C35 . . 120.1(2) ?
    C33 C34 C35 . . 122.7(3) ?
    C36 C35 C34 . . 121.2(3) ?
    C36 C35 H35 . . 119.4 ?
    C34 C35 H35 . . 119.4 ?
    C35 C36 C37 . . 120.8(3) ?
    C35 C36 H36 . . 119.6 ?
    C37 C36 H36 . . 119.6 ?
    C38 C37 C41 . . 117.8(3) ?
    C38 C37 C36 . . 123.5(3) ?
    C41 C37 C36 . . 118.7(2) ?
    C39 C38 C37 . . 120.8(3) ?
    C39 C38 H38 . . 119.6 ?
    C37 C38 H38 . . 119.6 ?
    C38 C39 C40 . . 118.9(3) ?
    C38 C39 H39 . . 120.6 ?
    C40 C39 H39 . . 120.6 ?
    N12 C40 C39 . . 120.8(3) ?
    N12 C40 H40 . . 119.6 ?
    C39 C40 H40 . . 119.6 ?
    N12 C41 C37 . . 119.4(2) ?
    N12 C41 C42 . . 119.6(2) ?
    C37 C41 C42 . . 120.9(2) ?
    N11 C42 C34 . . 124.2(2) ?
    N11 C42 C41 . . 117.6(2) ?
    C34 C42 C41 . . 118.2(2) ?
    C44 C43 H43A . . 109.5 ?
    C44 C43 H43B . . 109.5 ?
    H43A C43 H43B . . 109.5 ?
    C44 C43 H43C . . 109.5 ?
    H43A C43 H43C . . 109.5 ?
    H43B C43 H43C . . 109.5 ?
    O4 C44 C43 . . 116.6(3) ?
    O4 C44 H44A . . 108.1 ?
    C43 C44 H44A . . 108.1 ?
    O4 C44 H44B . . 108.1 ?
    C43 C44 H44B . . 108.1 ?
    H44A C44 H44B . . 107.3 ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    O1 H1WA N1 1_556 0.85 1.97 2.822(2) 176.3
    O1 H1WB N2 4_576 0.85 1.89 2.732(3) 172.3
    O2 H2WA N3 4_565 0.85 1.97 2.809(3) 169.4
    O2 H2WB N4 4_565 0.85 1.92 2.761(3) 170.9
    O3 H3WA N5 . 0.85 2.05 2.891(3) 168.2
    O3 H3WB N6 4_575 0.85 1.93 2.769(3) 167.6
    N7 H7A O1 . 0.88 1.83 2.681(2) 161.2
    N9 H9A O3 . 0.88 1.80 2.643(2) 159.3
    N12 H12A O2 . 0.88 1.84 2.635(3) 150.0
    O4 H4 O1 4_574 0.84 1.99 2.813(3) 167.0
data_global
_journal_date_recd_electronic     2012-04-09
_journal_date_accepted     2012-04-23
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2012
_journal_volume     68
_journal_issue      5
_journal_page_first     m701
_journal_page_last     m701
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812017990
_journal_coeditor_code     PV2532
_publ_contact_author_name     'Ai-Hua Yuan'
_publ_contact_author_address
;
School of Biology and Chemical Engineering
Jiangusu University of Science and Technology
Zhenjiang 212003
People's Republic of China
;
_publ_contact_author_email     aihuayuan@163.com
_publ_contact_author_fax     ?
_publ_contact_author_phone     ?
_publ_section_title
;
Tris(1,10-phenanthrolin-1-ium) hexacyanidoferrate(III) ethanol monosolvate
trihydrate
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Liu, Xiao-Qing' .
;
School of Material Science and Engineering
Jiangsu University of Science and Technology
Zhenjiang 212003
People's Republic of China
;
    'Yu, Deng-Yong' .
;
School of Material Science and Engineering
Jiangsu University of Science and Technology
Zhenjiang 212003
People's Republic of China
;
    'Yuan, Ai-Hua' .
;
School of Biology and Chemical Engineering
Jiangusu University of Science and Technology
Zhenjiang 212003
People's Republic of China
;
