#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:33:56 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180109 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/07/7100709.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_7100709
loop_
_publ_author_name
'Sascha Ott'
'Gerriet Eilers'
'Lars Eriksson'
'Adolf Gogoll'
'Reiner Lomoth'
'Lennart Schwartz'
_publ_section_title
;
Iron Hydrogenase Active Site Mimic Holding a Proton
and a Hydride
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514280f
_journal_year                    2006
_chemical_formula_moiety         'C15 H11 Fe2 N O6 S2'
_chemical_formula_sum            'C15 H11 Fe2 N O6 S2'
_chemical_formula_weight         477.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.500(4)
_cell_length_b                   7.6642(9)
_cell_length_c                   23.869(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3738.3(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.695
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7100709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
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 0.872586(9) 0.57197(3) 0.197704(8) 0.01740(7) Uani 1 1 d U . .
Fe2 Fe 0.822689(10) 0.87019(3) 0.167177(9) 0.02127(7) Uani 1 1 d U . .
S1 S 0.798642(15) 0.64063(5) 0.102629(15) 0.02003(9) Uani 1 1 d U . .
S2 S 0.927040(16) 0.80652(5) 0.187000(14) 0.02074(9) Uani 1 1 d U . .
C1 C 0.91728(7) 0.5871(2) 0.27984(7) 0.0232(3) Uani 1 1 d U . .
O1 O 0.94346(6) 0.59434(17) 0.33222(5) 0.0350(3) Uani 1 1 d U . .
C2 C 0.80868(7) 0.4567(2) 0.20791(7) 0.0266(3) Uani 1 1 d U . .
O2 O 0.76765(6) 0.38666(19) 0.21469(6) 0.0448(3) Uani 1 1 d U . .
C7 C 0.91464(7) 0.3902(2) 0.18152(6) 0.0238(3) Uani 1 1 d U . .
O7 O 0.93910(6) 0.27280(17) 0.17136(5) 0.0365(3) Uani 1 1 d U . .
C4 C 0.80207(8) 1.0485(2) 0.11257(7) 0.0330(4) Uani 1 1 d U . .
O4 O 0.78853(8) 1.1576(2) 0.07745(7) 0.0554(4) Uani 1 1 d U . .
C3 C 0.74541(8) 0.8392(2) 0.17081(7) 0.0305(3) Uani 1 1 d U . .
O3 O 0.69666(6) 0.8160(2) 0.17368(6) 0.0477(3) Uani 1 1 d U . .
C8 C 0.85598(8) 0.9915(2) 0.23806(7) 0.0337(4) Uani 1 1 d U . .
O8 O 0.87922(8) 1.0673(2) 0.28305(6) 0.0569(4) Uani 1 1 d U . .
C6 C 0.93782(7) 0.7956(2) 0.11557(7) 0.0259(3) Uani 1 1 d U . .
H6A H 0.9197 0.9008 0.0920 0.031 Uiso 1 1 calc R . .
H6B H 0.9843 0.7945 0.1258 0.031 Uiso 1 1 calc R . .
C5 C 0.83739(7) 0.6566(2) 0.04929(6) 0.0249(3) Uani 1 1 d U . .
H5A H 0.8205 0.5637 0.0191 0.030 Uiso 1 1 calc R . .
H5B H 0.8246 0.7665 0.0273 0.030 Uiso 1 1 calc R . .
N10 N 0.90805(6) 0.64647(17) 0.07702(5) 0.0217(2) Uani 1 1 d U . .
C11 C 0.93185(8) 0.6307(2) 0.02799(7) 0.0281(3) Uani 1 1 d U . .
H11A H 0.9784 0.6551 0.0454 0.034 Uiso 1 1 calc R . .
H11B H 0.9100 0.7171 -0.0037 0.034 Uiso 1 1 calc R . .
C12 C 0.91975(7) 0.4525(2) -0.00083(7) 0.0238(3) Uani 1 1 d U . .
C13 C 0.88013(8) 0.4272(2) -0.06290(7) 0.0317(4) Uani 1 1 d U . .
H13 H 0.8587 0.5219 -0.0874 0.038 Uiso 1 1 calc R . .
C14 C 0.87204(8) 0.2620(3) -0.08891(8) 0.0371(4) Uani 1 1 d U . .
H14 H 0.8452 0.2468 -0.1306 0.044 Uiso 1 1 calc R . .
C15 C 0.90350(9) 0.1208(2) -0.05338(8) 0.0343(4) Uani 1 1 d U . .
H15 H 0.8981 0.0101 -0.0708 0.041 Uiso 1 1 calc R . .
C16 C 0.94351(8) 0.1449(2) 0.00886(7) 0.0312(3) Uani 1 1 d U . .
H16 H 0.9651 0.0500 0.0331 0.037 Uiso 1 1 calc R . .
C17 C 0.95134(7) 0.3084(2) 0.03482(7) 0.0269(3) Uani 1 1 d U . .
H17 H 0.9780 0.3229 0.0766 0.032 Uiso 1 1 calc R . .
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 C2 1.7890(15) . ?
Fe1 C1 1.7938(15) . ?
Fe1 C7 1.8143(16) . ?
Fe1 S1 2.2438(7) . ?
Fe1 S2 2.2494(5) . ?
Fe1 Fe2 2.5160(4) . ?
Fe2 C3 1.7927(17) . ?
Fe2 C8 1.7966(17) . ?
Fe2 C4 1.8097(18) . ?
Fe2 S2 2.2460(6) . ?
Fe2 S1 2.2504(5) . ?
S1 C5 1.8235(14) . ?
S2 C6 1.8217(14) . ?
C1 O1 1.1389(19) . ?
C2 O2 1.137(2) . ?
C7 O7 1.1326(19) . ?
C4 O4 1.132(2) . ?
C3 O3 1.141(2) . ?
C8 O8 1.137(2) . ?
C6 N10 1.4444(19) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 N10 1.4461(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
N10 C11 1.4818(18) . ?
C11 C12 1.502(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.386(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.388(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(2) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
