#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/05/4060594.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060594
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om050694q
_journal_year                    2006
_chemical_formula_moiety         'C12 H4 Fe3 O9 S1'
_chemical_formula_sum            'C12 H4 Fe3 O9 S'
_chemical_formula_weight         491.76
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                78.50(4)
_cell_angle_beta                 82.17(5)
_cell_angle_gamma                77.76(5)
_cell_formula_units_Z            4
_cell_length_a                   9.166(6)
_cell_length_b                   13.309(6)
_cell_length_c                   14.537(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1690.1(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.933
_cod_database_code               4060594
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.92816(7) 0.31665(5) 0.27482(4) 0.04111(19) Uani 1 1 d . . .
Fe2 Fe 1.15648(6) 0.37562(4) 0.31915(4) 0.03516(19) Uani 1 1 d . . .
Fe3 Fe 1.22431(7) 0.45195(5) 0.14439(4) 0.0444(2) Uani 1 1 d . . .
S S 0.99460(12) 0.46770(8) 0.21456(7) 0.0411(3) Uani 1 1 d . . .
O1 O 0.8739(5) 0.2499(5) 0.1067(3) 0.0923(15) Uani 1 1 d . . .
O2 O 0.8582(6) 0.1406(4) 0.4189(4) 0.1060(19) Uani 1 1 d . . .
O3 O 0.6243(5) 0.4344(4) 0.3205(3) 0.0910(15) Uani 1 1 d . . .
O4 O 1.3903(5) 0.2319(4) 0.4221(3) 0.0799(12) Uani 1 1 d . . .
O5 O 0.9398(5) 0.3946(4) 0.4846(3) 0.0825(13) Uani 1 1 d . . .
O6 O 1.2665(5) 0.5616(4) 0.3352(3) 0.0848(14) Uani 1 1 d . . .
O7 O 1.1764(7) 0.6830(4) 0.1063(4) 0.1051(18) Uani 1 1 d . . .
O8 O 1.5515(5) 0.4184(4) 0.1041(3) 0.0870(14) Uani 1 1 d . . .
O9 O 1.1594(6) 0.4119(5) -0.0326(3) 0.1020(18) Uani 1 1 d . . .
C1 C 0.8910(6) 0.2772(5) 0.1728(4) 0.0578(13) Uani 1 1 d . . .
C2 C 0.8868(6) 0.2074(5) 0.3623(4) 0.0634(14) Uani 1 1 d . . .
C3 C 0.7402(5) 0.3903(5) 0.3049(4) 0.0565(12) Uani 1 1 d . . .
C4 C 1.2992(6) 0.2872(4) 0.3826(3) 0.0521(11) Uani 1 1 d . . .
C5 C 1.0192(6) 0.3841(4) 0.4189(3) 0.0514(11) Uani 1 1 d . . .
C6 C 1.2271(6) 0.4892(4) 0.3243(3) 0.0520(11) Uani 1 1 d . . .
C7 C 1.1981(7) 0.5956(5) 0.1190(4) 0.0659(14) Uani 1 1 d . . .
C8 C 1.4254(6) 0.4345(5) 0.1200(4) 0.0598(13) Uani 1 1 d . . .
C9 C 1.1869(6) 0.4303(5) 0.0353(4) 0.0641(15) Uani 1 1 d . . .
C10 C 1.2465(5) 0.3056(4) 0.1995(3) 0.0417(9) Uani 1 1 d . . .
C11 C 1.1379(5) 0.2507(3) 0.2497(3) 0.0412(9) Uani 1 1 d . . .
C12 C 1.1876(7) 0.1337(4) 0.2782(4) 0.0663(14) Uani 1 1 d . . .
Fe1' Fe 0.49130(7) 0.78611(5) 0.28828(4) 0.0414(2) Uani 1 1 d . . .
Fe2' Fe 0.63919(6) 0.92532(4) 0.30647(4) 0.03395(18) Uani 1 1 d . . .
Fe3' Fe 0.73027(8) 0.94937(5) 0.12860(4) 0.0458(2) Uani 1 1 d . . .
S' S 0.50032(12) 0.93234(8) 0.18680(7) 0.0404(3) Uani 1 1 d . . .
O1' O 0.5308(6) 0.6457(4) 0.1548(3) 0.0861(14) Uani 1 1 d . . .
O2' O 0.4603(7) 0.6353(4) 0.4630(3) 0.1057(19) Uani 1 1 d . . .
O3' O 0.1609(5) 0.8477(5) 0.3025(4) 0.1043(17) Uani 1 1 d . . .
O4' O 0.8622(4) 0.8847(4) 0.4413(3) 0.0720(11) Uani 1 1 d . . .
O5' O 0.3901(4) 0.9485(3) 0.4540(3) 0.0615(9) Uani 1 1 d . . .
O6' O 0.6279(5) 1.1511(3) 0.2634(3) 0.0664(10) Uani 1 1 d . . .
O7' O 0.6091(7) 1.1542(4) 0.0176(4) 0.1059(18) Uani 1 1 d . . .
O8' O 1.0340(6) 0.9921(5) 0.1112(3) 0.0991(17) Uani 1 1 d . . .
O9' O 0.7658(7) 0.8287(5) -0.0212(3) 0.1004(17) Uani 1 1 d . . .
C1' C 0.5119(6) 0.6999(4) 0.2079(4) 0.0557(12) Uani 1 1 d . . .
C2' C 0.4755(7) 0.6928(4) 0.3958(4) 0.0620(14) Uani 1 1 d . . .
C3' C 0.2880(6) 0.8240(5) 0.2977(4) 0.0615(13) Uani 1 1 d . . .
C4' C 0.7772(5) 0.9014(4) 0.3892(3) 0.0477(11) Uani 1 1 d . . .
C5' C 0.4835(5) 0.9341(3) 0.3956(3) 0.0417(9) Uani 1 1 d . . .
C6' C 0.6355(5) 1.0627(4) 0.2766(3) 0.0460(10) Uani 1 1 d . . .
C7' C 0.6546(7) 1.0774(5) 0.0590(4) 0.0688(16) Uani 1 1 d . . .
C8' C 0.9185(7) 0.9755(5) 0.1172(4) 0.0628(14) Uani 1 1 d . . .
C9' C 0.7540(7) 0.8767(5) 0.0368(4) 0.0622(14) Uani 1 1 d . . .
C10' C 0.7946(5) 0.8296(4) 0.2229(3) 0.0444(10) Uani 1 1 d . . .
C11' C 0.7093(5) 0.7653(3) 0.2866(3) 0.0404(9) Uani 1 1 d . . .
C12' C 0.7955(6) 0.6745(4) 0.3496(4) 0.0597(13) Uani 1 1 d . . .
H10 H 1.3493 0.2608 0.1898 0.052 Uiso 1 1 d . . .
H12A H 1.0996 0.0975 0.3188 0.073 Uiso 1 1 d . . .
H12B H 1.2295 0.0967 0.2174 0.073 Uiso 1 1 d . . .
H12C H 1.2828 0.1167 0.3235 0.073 Uiso 1 1 d . . .
H10' H 0.9054 0.8078 0.2252 0.056 Uiso 1 1 d . . .
H12' H 0.7213 0.6300 0.3960 0.068 Uiso 1 1 d . . .
H12' H 0.8735 0.6227 0.3077 0.068 Uiso 1 1 d . . .
H12' H 0.8620 0.7033 0.3921 0.068 Uiso 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.765(5) . ?
Fe1 C2 1.800(6) . ?
Fe1 C3 1.836(5) . ?
Fe1 C11 1.954(5) . ?
Fe1 S 2.2025(17) . ?
Fe1 Fe2 2.5838(16) . ?
Fe2 C4 1.786(5) . ?
Fe2 C5 1.790(5) . ?
Fe2 C6 1.785(5) . ?
Fe2 C10 2.122(4) . ?
Fe2 C11 2.156(4) . ?
Fe2 S 2.2619(19) . ?
Fe2 Fe3 2.5848(17) . ?
Fe3 C9 1.757(6) . ?
Fe3 C8 1.803(5) . ?
Fe3 C7 1.843(6) . ?
Fe3 C10 1.932(5) . ?
Fe3 S 2.198(2) . ?
O1 C1 1.133(7) . ?
O2 C2 1.132(7) . ?
O3 C3 1.117(7) . ?
O4 C4 1.127(6) . ?
O5 C5 1.133(6) . ?
O6 C6 1.144(6) . ?
O7 C7 1.119(8) . ?
O8 C8 1.129(7) . ?
O9 C9 1.136(7) . ?
C10 C11 1.399(6) . ?
C11 C12 1.515(6) . ?
Fe1' C1' 1.760(5) . ?
Fe1' C2' 1.802(6) . ?
Fe1' C3' 1.818(6) . ?
Fe1' C11' 1.956(5) . ?
Fe1' S' 2.2047(17) . ?
Fe1' Fe2' 2.5880(14) . ?
Fe2' C6' 1.787(5) . ?
Fe2' C5' 1.793(5) . ?
Fe2' C4' 1.800(5) . ?
Fe2' C10' 2.123(4) . ?
Fe2' C11' 2.156(4) . ?
Fe2' S' 2.2679(17) . ?
Fe2' Fe3' 2.5846(17) . ?
Fe3' C9' 1.763(6) . ?
Fe3' C8' 1.811(5) . ?
Fe3' C7' 1.847(7) . ?
Fe3' C10' 1.928(5) . ?
Fe3' S' 2.2023(19) . ?
O1' C1' 1.131(6) . ?
O2' C2' 1.126(7) . ?
O3' C3' 1.137(7) . ?
O4' C4' 1.118(6) . ?
O5' C5' 1.135(5) . ?
O6' C6' 1.142(6) . ?
O7' C7' 1.106(8) . ?
O8' C8' 1.115(7) . ?
O9' C9' 1.137(7) . ?
C10' C11' 1.404(6) . ?
C11' C12' 1.508(7) . ?
