#------------------------------------------------------------------------------
#$Date: 2019-09-24 13:31:05 +0300 (Tue, 24 Sep 2019) $
#$Revision: 218787 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/29/4062910.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_4062910
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            'C51 H42 Cl6 Fe5 O12 P2 S4'
_chemical_formula_weight         1528.98
_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                117.430(12)
_cell_angle_beta                 106.307(10)
_cell_angle_gamma                94.840(10)
_cell_formula_units_Z            1
_cell_length_a                   10.422(6)
_cell_length_b                   13.454(6)
_cell_length_c                   14.360(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1660.4(14)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.529
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4062910
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 0.21166(8) 0.12612(7) 0.79038(7) 0.0389(2) Uani 1 1 d . . .
Fe2 Fe 0.34271(10) 0.05678(9) 0.65655(8) 0.0515(3) Uani 1 1 d . . .
Fe3 Fe 0.0000 0.0000 1.0000 0.0471(4) Uani 1 2 d S . .
S1 S 0.43231(14) 0.21254(14) 0.83325(13) 0.0397(4) Uani 1 1 d . . .
S2 S 0.28987(16) -0.03726(14) 0.74186(13) 0.0463(4) Uani 1 1 d . . .
P1 P 0.19801(14) 0.19739(13) 0.96324(14) 0.0369(4) Uani 1 1 d . . .
O1 O 0.1370(5) 0.3146(5) 0.7560(5) 0.0757(16) Uani 1 1 d . . .
C1 C 0.1642(6) 0.2400(6) 0.7696(6) 0.0514(17) Uani 1 1 d . . .
C2 C 0.0448(7) 0.0337(6) 0.7082(6) 0.062(2) Uani 1 1 d . . .
O2 O -0.0630(5) -0.0284(5) 0.6521(5) 0.096(2) Uani 1 1 d . . .
O3 O 0.3135(7) 0.2173(5) 0.5718(5) 0.099(2) Uani 1 1 d . . .
C3 C 0.3269(8) 0.1568(7) 0.6058(6) 0.065(2) Uani 1 1 d . . .
O4 O 0.1372(9) -0.1320(7) 0.4450(6) 0.157(4) Uani 1 1 d . . .
C4 C 0.2159(11) -0.0588(8) 0.5265(8) 0.095(3) Uani 1 1 d . . .
C5 C 0.5000(10) 0.0216(8) 0.6374(6) 0.078(2) Uani 1 1 d . . .
O5 O 0.6021(8) 0.0036(8) 0.6294(6) 0.128(3) Uani 1 1 d . . .
O6 O 0.4931(4) 0.0964(4) 0.9484(3) 0.0468(11) Uani 1 1 d . . .
C6 C 0.5527(6) 0.1774(6) 0.9270(5) 0.0487(16) Uani 1 1 d . . .
H6A H 0.6208 0.1481 0.8946 0.058 Uiso 1 1 calc R . .
H6B H 0.6011 0.2483 0.9983 0.058 Uiso 1 1 calc R . .
C7 C 0.4447(6) -0.0164(6) 0.8549(5) 0.0483(16) Uani 1 1 d . . .
H7A H 0.4248 -0.0700 0.8797 0.058 Uiso 1 1 calc R . .
H7B H 0.5176 -0.0356 0.8249 0.058 Uiso 1 1 calc R . .
C8 C 0.1745(5) 0.0974(5) 1.0122(5) 0.0404(14) Uani 1 1 d . . .
C9 C 0.1684(5) -0.0239(6) 0.9508(7) 0.0520(18) Uani 1 1 d . . .
H9 H 0.1676 -0.0639 0.8778 0.062 Uiso 1 1 calc R . .
C10 C 0.1638(6) -0.0726(8) 1.0182(8) 0.069(2) Uani 1 1 d . . .
H10 H 0.1575 -0.1498 0.9975 0.083 Uiso 1 1 calc R . .
C11 C 0.1708(6) 0.0191(8) 1.1251(8) 0.073(3) Uani 1 1 d . . .
H11 H 0.1722 0.0114 1.1865 0.087 Uiso 1 1 calc R . .
C12 C 0.1752(6) 0.1233(7) 1.1222(6) 0.0575(19) Uani 1 1 d . . .
H12 H 0.1780 0.1949 1.1801 0.069 Uiso 1 1 calc R . .
C13 C 0.3552(5) 0.3071(5) 1.0734(5) 0.0385(13) Uani 1 1 d . . .
C14 C 0.3895(7) 0.4077(6) 1.0718(6) 0.0565(18) Uani 1 1 d . . .
H14 H 0.3279 0.4214 1.0207 0.068 Uiso 1 1 calc R . .
C15 C 0.5146(8) 0.4887(6) 1.1455(7) 0.072(2) Uani 1 1 d . . .
H15 H 0.5369 0.5554 1.1427 0.087 Uiso 1 1 calc R . .
C16 C 0.6061(8) 0.4700(8) 1.2231(7) 0.083(3) Uani 1 1 d . . .
H16 H 0.6898 0.5242 1.2727 0.100 Uiso 1 1 calc R . .
C17 C 0.5725(7) 0.3705(7) 1.2262(6) 0.072(2) Uani 1 1 d . . .
H17 H 0.6340 0.3578 1.2782 0.087 Uiso 1 1 calc R . .
C18 C 0.4488(6) 0.2899(6) 1.1533(5) 0.0485(16) Uani 1 1 d . . .
H18 H 0.4270 0.2237 1.1570 0.058 Uiso 1 1 calc R . .
C19 C 0.0674(6) 0.2808(6) 0.9900(7) 0.0509(17) Uani 1 1 d . . .
C20 C 0.0794(8) 0.3624(7) 1.0951(8) 0.071(2) Uani 1 1 d . . .
H20 H 0.1567 0.3772 1.1556 0.086 Uiso 1 1 calc R . .
C21 C -0.0189(10) 0.4251(8) 1.1161(9) 0.093(3) Uani 1 1 d . . .
H21 H -0.0078 0.4799 1.1893 0.111 Uiso 1 1 calc R . .
C22 C -0.1305(10) 0.4053(10) 1.0289(12) 0.105(4) Uani 1 1 d . . .
H22 H -0.1967 0.4468 1.0422 0.126 Uiso 1 1 calc R . .
C23 C -0.1481(7) 0.3233(9) 0.9190(11) 0.088(3) Uani 1 1 d . . .
H23 H -0.2253 0.3112 0.8596 0.106 Uiso 1 1 calc R . .
C24 C -0.0494(6) 0.2584(7) 0.8970(7) 0.066(2) Uani 1 1 d . . .
H24 H -0.0608 0.2029 0.8240 0.079 Uiso 1 1 calc R . .
Cl1 Cl 0.4745(18) 0.6936(16) 0.5681(11) 0.310(7) Uani 0.571(9) 1 d PDU A 1
Cl2 Cl 0.3164(11) 0.6612(9) 0.3605(8) 0.240(6) Uani 0.571(9) 1 d PDU A 1
C25 C 0.424(3) 0.6047(18) 0.4253(13) 0.175(10) Uani 0.571(9) 1 d PDU A 1
H25A H 0.5045 0.5993 0.4034 0.209 Uiso 0.571(9) 1 calc PR A 1
H25B H 0.3769 0.5277 0.4032 0.209 Uiso 0.571(9) 1 calc PR A 1
Cl3 Cl 0.9815(14) 0.6421(12) 0.4750(9) 0.235(7) Uani 0.443(10) 1 d PDU B 1
Cl4 Cl 1.0155(16) 0.6813(12) 0.6909(10) 0.179(5) Uani 0.443(10) 1 d PDU B 1
C26 C 0.920(3) 0.697(4) 0.5824(19) 0.179(11) Uani 0.443(10) 1 d PDU B 1
H26A H 0.8241 0.6571 0.5555 0.214 Uiso 0.443(10) 1 calc PR B 1
H26B H 0.9251 0.7785 0.6088 0.214 Uiso 0.443(10) 1 calc PR B 1
Cl1' Cl 0.548(2) 0.7296(19) 0.5937(14) 0.125(7) Uani 0.179(9) 1 d PDU A 2
Cl2' Cl 0.319(3) 0.543(2) 0.429(2) 0.224(15) Uani 0.179(9) 1 d PDU A 2
C25' C 0.379(4) 0.691(3) 0.505(7) 0.18(2) Uani 0.179(9) 1 d PDU A 2
H25C H 0.3223 0.7244 0.5491 0.214 Uiso 0.179(9) 1 calc PR A 2
H25D H 0.3728 0.7207 0.4544 0.214 Uiso 0.179(9) 1 calc PR A 2
Cl3' Cl 0.8187(15) 0.6231(17) 0.5475(14) 0.233(10) Uani 0.307(10) 1 d PDU B 2
Cl4' Cl 1.0866(14) 0.6680(15) 0.6921(14) 0.148(6) Uani 0.307(10) 1 d PDU B 2
C26' C 0.991(2) 0.678(5) 0.579(3) 0.154(11) Uani 0.307(10) 1 d PDU B 2
H26C H 1.0178 0.6345 0.5153 0.185 Uiso 0.307(10) 1 calc PR B 2
H26D H 1.0078 0.7584 0.5981 0.185 Uiso 0.307(10) 1 calc PRU B 2
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 1.759(7) . ?
Fe1 C1 1.773(6) . ?
Fe1 S1 2.2612(19) . ?
Fe1 P1 2.265(2) . ?
Fe1 S2 2.279(2) . ?
Fe1 Fe2 2.5430(16) . ?
Fe2 C4 1.801(10) . ?
Fe2 C3 1.801(7) . ?
Fe2 C5 1.803(9) . ?
Fe2 S2 2.2571(19) . ?
Fe2 S1 2.268(2) . ?
Fe3 C11 2.040(6) 2_557 ?
Fe3 C11 2.040(6) . ?
Fe3 C12 2.042(7) . ?
Fe3 C12 2.042(7) 2_557 ?
Fe3 C10 2.050(6) 2_557 ?
Fe3 C10 2.050(6) . ?
Fe3 C8 2.064(5) . ?
Fe3 C8 2.064(5) 2_557 ?
Fe3 C9 2.065(6) 2_557 ?
Fe3 C9 2.065(6) . ?
S1 C6 1.830(6) . ?
S2 C7 1.831(6) . ?
P1 C8 1.811(5) . ?
P1 C13 1.830(6) . ?
P1 C19 1.847(6) . ?
O1 C1 1.152(7) . ?
C2 O2 1.150(8) . ?
O3 C3 1.125(8) . ?
O4 C4 1.130(9) . ?
C5 O5 1.136(9) . ?
O6 C6 1.404(7) . ?
O6 C7 1.405(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.439(9) . ?
C8 C12 1.449(9) . ?
C9 C10 1.404(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.435(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.419(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.383(8) . ?
C13 C18 1.406(8) . ?
C14 C15 1.389(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.358(10) . ?
C19 C24 1.418(9) . ?
C20 C21 1.392(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.347(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(14) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
Cl1 C25 1.715(10) . ?
Cl2 C25 1.707(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
Cl3 C26 1.709(10) . ?
Cl4 C26 1.714(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
Cl1' C25' 1.727(11) . ?
Cl2' C25' 1.718(11) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
Cl3' C26' 1.732(10) . ?
Cl4' C26' 1.716(10) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
