#------------------------------------------------------------------------------
#$Date: 2019-09-24 13:18:32 +0300 (Tue, 24 Sep 2019) $
#$Revision: 218786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/18/4061805.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_4061805
loop_
_publ_author_name
'Song, Li-Cheng'
'Yang, Zhi-Yong'
'Bian, Hong-Zhu'
'Liu, Yang'
'Wang, Hu-Ting'
'Liu, Xu-Feng'
'Hu, Qing-Mei'
_publ_section_title
;
 Diiron Oxadithiolate Type Models for the Active Site of Iron-Only
 Hydrogenases and Biomimetic Hydrogen Evolution Catalyzed by
 Fe2(μ-SCH2OCH2S-μ)(CO)6
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6126
_journal_page_last               6135
_journal_paper_doi               10.1021/om0507373
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C22 H12 Fe4 N2 O12 S4'
_chemical_formula_weight         847.98
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.949(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.406(13)
_cell_length_b                   7.598(3)
_cell_length_c                   15.657(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3088(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.824
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4061805
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.154802(18) 0.38164(6) 0.29678(3) 0.04375(15) Uani 1 1 d . . .
Fe2 Fe 0.110464(18) 0.67261(6) 0.25881(3) 0.04136(15) Uani 1 1 d . . .
S1 S 0.08635(3) 0.44997(12) 0.32749(6) 0.0472(2) Uani 1 1 d . . .
S2 S 0.18884(3) 0.62973(12) 0.37407(6) 0.0459(2) Uani 1 1 d . . .
O1 O 0.07164(14) 0.9852(4) 0.3158(2) 0.0916(10) Uani 1 1 d . . .
O2 O 0.16072(12) 0.8287(5) 0.1473(2) 0.0907(10) Uani 1 1 d . . .
O3 O 0.02011(12) 0.5914(4) 0.0908(2) 0.0915(11) Uani 1 1 d . . .
O4 O 0.22859(13) 0.3998(6) 0.2110(2) 0.1084(13) Uani 1 1 d . . .
O5 O 0.20225(15) 0.1044(4) 0.4336(3) 0.1087(13) Uani 1 1 d . . .
O6 O 0.13412(11) 0.6564(4) 0.48181(18) 0.0705(8) Uani 1 1 d . . .
N1 N 0.07985(12) 0.1796(4) 0.1353(2) 0.0522(7) Uani 1 1 d . . .
C1 C 0.08746(16) 0.8635(5) 0.2952(3) 0.0551(9) Uani 1 1 d . . .
C2 C 0.14150(15) 0.7698(5) 0.1921(3) 0.0566(9) Uani 1 1 d . . .
C3 C 0.05520(15) 0.6240(5) 0.1562(3) 0.0552(9) Uani 1 1 d . . .
C4 C 0.19990(15) 0.3909(6) 0.2450(3) 0.0680(12) Uani 1 1 d . . .
C5 C 0.18410(16) 0.2111(6) 0.3799(3) 0.0660(11) Uani 1 1 d . . .
C6 C 0.18400(14) 0.6432(6) 0.4865(2) 0.0590(10) Uani 1 1 d . . .
H6A H 0.2001 0.5395 0.5227 0.071 Uiso 1 1 calc R . .
H6B H 0.2035 0.7448 0.5200 0.071 Uiso 1 1 calc R . .
C7 C 0.10595(15) 0.5013(6) 0.4517(3) 0.0629(10) Uani 1 1 d . . .
H7A H 0.0753 0.5094 0.4643 0.075 Uiso 1 1 calc R . .
H7B H 0.1265 0.4044 0.4884 0.075 Uiso 1 1 calc R . .
C8 C 0.10964(13) 0.2534(5) 0.1978(2) 0.0475(8) Uani 1 1 d . . .
C9 C 0.03952(13) 0.0887(4) 0.0664(2) 0.0425(8) Uani 1 1 d . . .
C10 C -0.00746(14) 0.0828(4) 0.0717(2) 0.0494(9) Uani 1 1 d . . .
H10 H -0.0123 0.1392 0.1203 0.059 Uiso 1 1 calc R . .
C11 C 0.04741(13) 0.0071(5) -0.0048(2) 0.0488(8) Uani 1 1 d . . .
H11 H 0.0794 0.0124 -0.0077 0.059 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 C4 1.774(5) . ?
Fe1 C5 1.785(4) . ?
Fe1 C8 1.840(3) . ?
Fe1 S2 2.2366(12) . ?
Fe1 S1 2.2453(13) . ?
Fe1 Fe2 2.4938(11) . ?
Fe2 C3 1.770(4) . ?
Fe2 C1 1.777(4) . ?
Fe2 C2 1.779(4) . ?
Fe2 S2 2.2490(12) . ?
Fe2 S1 2.2551(12) . ?
S1 C7 1.835(4) . ?
S2 C6 1.823(4) . ?
O1 C1 1.131(4) . ?
O2 C2 1.140(4) . ?
O3 C3 1.129(4) . ?
O4 C4 1.142(5) . ?
O5 C5 1.131(5) . ?
O6 C7 1.394(5) . ?
O6 C6 1.392(5) . ?
N1 C8 1.146(4) . ?
N1 C9 1.397(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C9 C10 1.371(5) . ?
C9 C11 1.371(5) . ?
C10 C11 1.373(4) 5 ?
C10 H10 0.9300 . ?
C11 C10 1.373(4) 5 ?
C11 H11 0.9300 . ?
