#------------------------------------------------------------------------------
#$Date: 2019-09-24 13:31:05 +0300 (Tue, 24 Sep 2019) $
#$Revision: 218787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/29/4062909.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_4062909
loop_
_publ_author_name
'Song, Li-Cheng'
'Yang, Zhi-Yong'
'Bian, Hong-Zhu'
'Hu, Qing-Mei'
_publ_section_title
;
 Novel Single and Double Diiron Oxadithiolates as Models for
 the Active Site of [Fe]-Only Hydrogenases
;
_journal_coden_ASTM              ORGND7
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3082
_journal_page_last               3084
_journal_paper_doi               10.1021/om049752i
_journal_volume                  23
_journal_year                    2004
_chemical_formula_sum            'C20 H14 Fe3 O8 S3'
_chemical_formula_weight         646.04
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.021(7)
_cell_length_b                   13.173(8)
_cell_length_c                   16.851(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2446(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.754
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

 Updated bibliographic information.

 Antanas Vaitkus,
 2019-09-24
;
_cod_database_code               4062909
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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 0.60270(5) 0.60298(4) -0.00433(3) 0.03667(14) Uani 1 1 d . . .
Fe2 Fe 0.89102(5) 0.48928(4) 0.09152(3) 0.03438(14) Uani 1 1 d . . .
Fe3 Fe 1.08768(5) 0.39704(4) 0.10926(3) 0.04199(15) Uani 1 1 d . . .
S1 S 0.68688(9) 0.47153(8) 0.06684(6) 0.0385(2) Uani 1 1 d . . .
S2 S 0.92454(9) 0.37613(8) 0.18956(6) 0.0429(3) Uani 1 1 d . . .
S3 S 0.95552(9) 0.36224(8) 0.00967(6) 0.0429(3) Uani 1 1 d . . .
C1 C 0.6780(4) 0.6987(3) 0.0511(3) 0.0437(10) Uani 1 1 d . . .
O1 O 0.7242(3) 0.7619(2) 0.0846(2) 0.0711(10) Uani 1 1 d . . .
C2 C 0.4704(4) 0.6128(4) 0.0556(3) 0.0519(11) Uani 1 1 d . . .
O2 O 0.3851(3) 0.6251(3) 0.0914(2) 0.0793(10) Uani 1 1 d . . .
C3 C 0.9331(3) 0.5786(3) 0.0200(2) 0.0395(10) Uani 1 1 d . . .
O3 O 0.9660(3) 0.6373(2) -0.02484(18) 0.0641(9) Uani 1 1 d . . .
C4 C 0.8945(4) 0.5845(3) 0.1645(2) 0.0445(10) Uani 1 1 d . . .
O4 O 0.9051(3) 0.6462(2) 0.21223(18) 0.0689(9) Uani 1 1 d . . .
C5 C 1.1514(4) 0.4748(4) 0.1847(3) 0.0619(13) Uani 1 1 d . . .
O5 O 1.1898(4) 0.5263(3) 0.2326(2) 0.1049(15) Uani 1 1 d . . .
C6 C 1.1786(4) 0.4531(3) 0.0339(3) 0.0534(12) Uani 1 1 d . . .
O6 O 1.2344(3) 0.4885(3) -0.0157(2) 0.0904(12) Uani 1 1 d . . .
C7 C 1.1726(4) 0.2824(4) 0.1266(2) 0.0495(11) Uani 1 1 d . . .
O7 O 1.2311(3) 0.2130(3) 0.1381(2) 0.0750(11) Uani 1 1 d . . .
C8 C 0.8585(4) 0.2529(3) 0.1701(3) 0.0559(13) Uani 1 1 d . . .
H8A H 0.8688 0.2112 0.2171 0.067 Uiso 1 1 calc R . .
H8B H 0.7720 0.2617 0.1620 0.067 Uiso 1 1 calc R . .
O8 O 0.9057(3) 0.19968(19) 0.10488(18) 0.0561(7) Uani 1 1 d . . .
C9 C 0.8761(4) 0.2446(3) 0.0323(2) 0.0535(12) Uani 1 1 d . . .
H9A H 0.7896 0.2581 0.0317 0.064 Uiso 1 1 calc R . .
H9B H 0.8929 0.1962 -0.0097 0.064 Uiso 1 1 calc R . .
C10 C 0.6047(4) 0.4621(3) 0.1580(2) 0.0449(10) Uani 1 1 d . . .
C11 C 0.5366(4) 0.3754(4) 0.1700(3) 0.0677(15) Uani 1 1 d . . .
H11A H 0.5364 0.3239 0.1323 0.081 Uiso 1 1 calc R . .
C12 C 0.4688(5) 0.3661(6) 0.2387(4) 0.096(2) Uani 1 1 d . . .
H12A H 0.4224 0.3080 0.2467 0.115 Uiso 1 1 calc R . .
C13 C 0.4685(5) 0.4401(6) 0.2946(4) 0.101(2) Uani 1 1 d . . .
H13A H 0.4221 0.4331 0.3404 0.122 Uiso 1 1 calc R . .
C14 C 0.5367(5) 0.5245(6) 0.2832(3) 0.0820(18) Uani 1 1 d . . .
H14A H 0.5363 0.5754 0.3215 0.098 Uiso 1 1 calc R . .
C15 C 0.6066(4) 0.5364(4) 0.2162(2) 0.0618(13) Uani 1 1 d . . .
H15A H 0.6547 0.5939 0.2100 0.074 Uiso 1 1 calc R . .
C16 C 0.5504(5) 0.5192(4) -0.1036(3) 0.0681(14) Uani 1 1 d . . .
H16A H 0.5092 0.4533 -0.1040 0.082 Uiso 1 1 calc R . .
C17 C 0.4963(4) 0.6151(6) -0.1060(3) 0.0800(18) Uani 1 1 d . . .
H17A H 0.4089 0.6287 -0.1073 0.096 Uiso 1 1 calc R . .
C18 C 0.5876(6) 0.6874(4) -0.1085(3) 0.0687(15) Uani 1 1 d . . .
H18A H 0.5762 0.7610 -0.1119 0.082 Uiso 1 1 calc R . .
C19 C 0.6966(5) 0.6375(4) -0.1090(3) 0.0605(13) Uani 1 1 d . . .
H19A H 0.7766 0.6697 -0.1120 0.073 Uiso 1 1 calc R . .
C20 C 0.6759(5) 0.5366(4) -0.1066(2) 0.0577(12) Uani 1 1 d . . .
H20A H 0.7385 0.4838 -0.1074 0.069 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 C1 1.775(5) . ?
Fe1 C2 1.778(5) . ?
Fe1 C17 2.082(4) . ?
Fe1 C18 2.084(4) . ?
Fe1 C16 2.085(5) . ?
Fe1 C20 2.093(4) . ?
Fe1 C19 2.095(4) . ?
Fe1 S1 2.3016(14) . ?
Fe2 C3 1.747(4) . ?
Fe2 C4 1.756(4) . ?
Fe2 S2 2.2556(14) . ?
Fe2 S3 2.2821(14) . ?
Fe2 S1 2.2998(17) . ?
Fe2 Fe3 2.5026(14) . ?
Fe3 C5 1.777(5) . ?
Fe3 C6 1.778(5) . ?
Fe3 C7 1.800(5) . ?
Fe3 S2 2.2670(15) . ?
Fe3 S3 2.2687(15) . ?
S1 C10 1.788(4) . ?
S2 C8 1.809(5) . ?
S3 C9 1.820(4) . ?
C1 O1 1.127(5) . ?
C2 O2 1.128(5) . ?
C3 O3 1.140(4) . ?
C4 O4 1.150(4) . ?
C5 O5 1.137(5) . ?
C6 O6 1.138(5) . ?
C7 O7 1.135(5) . ?
C8 O8 1.404(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
O8 C9 1.397(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.381(6) . ?
C10 C15 1.386(6) . ?
C11 C12 1.384(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.356(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.355(8) . ?
C13 H13A 0.9300 . ?
C14 C15 1.376(6) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.397(7) . ?
C16 C20 1.402(6) . ?
C16 H16A 0.9800 . ?
C17 C18 1.387(7) . ?
C17 H17A 0.9800 . ?
C18 C19 1.369(7) . ?
C18 H18A 0.9800 . ?
C19 C20 1.348(6) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
