#------------------------------------------------------------------------------
#$Date: 2019-09-24 13:18:32 +0300 (Tue, 24 Sep 2019) $
#$Revision: 218786 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/18/4061807.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_4061807
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            'C60 H46 Cl2 Fe4 O12 P2 Ru S4'
_chemical_formula_weight         1544.52
_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                 109.064(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   33.484(12)
_cell_length_b                   9.174(3)
_cell_length_c                   21.475(8)
_cell_measurement_temperature    293(2)
_cell_volume                     6235(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.645
_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               4061807
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
Ru1 Ru 0.0000 0.44548(6) 0.2500 0.03346(15) Uani 1 2 d S . .
Fe1 Fe 0.09860(2) 0.40728(7) 0.47378(3) 0.03473(18) Uani 1 1 d . . .
Fe2 Fe 0.14029(2) 0.20878(8) 0.54983(3) 0.0442(2) Uani 1 1 d . . .
S1 S 0.11817(4) 0.19567(14) 0.43885(6) 0.0449(3) Uani 1 1 d . . .
S2 S 0.16822(4) 0.42528(14) 0.53380(6) 0.0458(3) Uani 1 1 d . . .
P1 P 0.08716(3) 0.56543(12) 0.38948(5) 0.0317(3) Uani 1 1 d . . .
C1 C 0.04638(16) 0.3405(5) 0.4518(2) 0.0430(11) Uani 1 1 d . . .
O1 O 0.01276(12) 0.2945(5) 0.4403(2) 0.0674(11) Uani 1 1 d . . .
C2 C 0.08960(16) 0.5302(6) 0.5311(2) 0.0478(12) Uani 1 1 d . . .
O2 O 0.08393(15) 0.6051(5) 0.5699(2) 0.0802(14) Uani 1 1 d . . .
O3 O 0.13640(19) 0.3267(6) 0.6742(2) 0.1013(17) Uani 1 1 d . . .
C3 C 0.13819(19) 0.2789(6) 0.6261(3) 0.0607(15) Uani 1 1 d . . .
C4 C 0.1035(2) 0.0663(7) 0.5478(3) 0.0603(15) Uani 1 1 d . . .
O4 O 0.08077(17) -0.0274(6) 0.5464(3) 0.0921(15) Uani 1 1 d . . .
O5 O 0.21607(17) 0.0253(6) 0.5951(3) 0.1101(19) Uani 1 1 d . . .
C5 C 0.1872(2) 0.0979(7) 0.5773(3) 0.0640(16) Uani 1 1 d . . .
O6 O 0.20209(12) 0.2464(5) 0.4612(2) 0.0684(11) Uani 1 1 d . . .
C6 C 0.16426(17) 0.2179(7) 0.4117(3) 0.0602(15) Uani 1 1 d . . .
H6A H 0.1676 0.1298 0.3889 0.072 Uiso 1 1 calc R . .
H6B H 0.1586 0.2971 0.3800 0.072 Uiso 1 1 calc R . .
C7 C 0.20427(16) 0.3883(7) 0.4876(3) 0.0591(15) Uani 1 1 d . . .
H7A H 0.1985 0.4577 0.4516 0.071 Uiso 1 1 calc R . .
H7B H 0.2329 0.4055 0.5164 0.071 Uiso 1 1 calc R . .
C8 C 0.06535(13) 0.4939(5) 0.3068(2) 0.0351(10) Uani 1 1 d . . .
C9 C 0.05306(14) 0.5749(6) 0.2465(2) 0.0416(11) Uani 1 1 d . . .
H9 H 0.0519 0.6759 0.2429 0.050 Uiso 1 1 calc R . .
C10 C 0.04305(15) 0.4754(6) 0.1936(2) 0.0505(14) Uani 1 1 d . . .
H10 H 0.0345 0.4999 0.1491 0.061 Uiso 1 1 calc R . .
C11 C 0.04816(15) 0.3351(7) 0.2189(3) 0.0534(14) Uani 1 1 d . . .
H11 H 0.0435 0.2496 0.1942 0.064 Uiso 1 1 calc R . .
C12 C 0.06157(14) 0.3436(6) 0.2881(2) 0.0448(12) Uani 1 1 d . . .
H12 H 0.0671 0.2647 0.3169 0.054 Uiso 1 1 calc R . .
C13 C 0.13609(14) 0.6528(5) 0.3884(2) 0.0374(10) Uani 1 1 d . . .
C14 C 0.15541(15) 0.6160(6) 0.3421(3) 0.0471(12) Uani 1 1 d . . .
H14 H 0.1417 0.5545 0.3073 0.057 Uiso 1 1 calc R . .
C15 C 0.19513(17) 0.6712(7) 0.3481(3) 0.0604(15) Uani 1 1 d . . .
H15 H 0.2081 0.6452 0.3174 0.073 Uiso 1 1 calc R . .
C16 C 0.21534(18) 0.7633(7) 0.3985(3) 0.0644(17) Uani 1 1 d . . .
H16 H 0.2420 0.7992 0.4022 0.077 Uiso 1 1 calc R . .
C17 C 0.19617(17) 0.8033(6) 0.4439(3) 0.0618(16) Uani 1 1 d . . .
H17 H 0.2096 0.8677 0.4776 0.074 Uiso 1 1 calc R . .
C18 C 0.15671(15) 0.7470(5) 0.4391(3) 0.0476(12) Uani 1 1 d . . .
H18 H 0.1441 0.7728 0.4702 0.057 Uiso 1 1 calc R . .
C19 C 0.05271(14) 0.7229(5) 0.3873(2) 0.0365(10) Uani 1 1 d . . .
C20 C 0.05495(17) 0.8485(6) 0.3534(3) 0.0533(14) Uani 1 1 d . . .
H20 H 0.0757 0.8590 0.3337 0.064 Uiso 1 1 calc R . .
C21 C 0.02600(19) 0.9588(6) 0.3491(3) 0.0667(17) Uani 1 1 d . . .
H21 H 0.0275 1.0436 0.3262 0.080 Uiso 1 1 calc R . .
C22 C -0.0046(2) 0.9461(7) 0.3775(3) 0.0681(17) Uani 1 1 d . . .
H22 H -0.0241 1.0206 0.3733 0.082 Uiso 1 1 calc R . .
C23 C -0.00657(19) 0.8243(6) 0.4121(3) 0.0645(16) Uani 1 1 d . . .
H23 H -0.0271 0.8161 0.4324 0.077 Uiso 1 1 calc R . .
C24 C 0.02183(16) 0.7125(6) 0.4173(3) 0.0493(13) Uani 1 1 d . . .
H24 H 0.0203 0.6293 0.4412 0.059 Uiso 1 1 calc R . .
Cl1 Cl 0.11786(9) 0.9969(3) 0.73803(16) 0.1380(10) Uani 1 1 d . . .
C25 C 0.1607(3) 0.8892(8) 0.7415(3) 0.080(2) Uani 1 1 d . . .
C26 C 0.1548(3) 0.7711(11) 0.7035(5) 0.122(3) Uani 1 1 d . . .
H26 H 0.1280 0.7476 0.6751 0.146 Uiso 1 1 calc R . .
C27 C 0.1883(5) 0.6863(13) 0.7067(7) 0.154(5) Uani 1 1 d . . .
H27 H 0.1846 0.6070 0.6784 0.185 Uiso 1 1 calc R . .
C28 C 0.2280(4) 0.7142(13) 0.7513(7) 0.142(4) Uani 1 1 d . . .
H28 H 0.2505 0.6521 0.7546 0.171 Uiso 1 1 calc R . .
C29 C 0.2333(3) 0.8356(14) 0.7905(5) 0.125(3) Uani 1 1 d . . .
H29 H 0.2597 0.8585 0.8203 0.150 Uiso 1 1 calc R . .
C30 C 0.1996(3) 0.9210(10) 0.7850(4) 0.098(3) Uani 1 1 d . . .
H30 H 0.2030 1.0034 0.8114 0.117 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
Ru1 C9 2.158(5) . ?
Ru1 C9 2.158(5) 2 ?
Ru1 C12 2.166(5) . ?
Ru1 C12 2.166(5) 2 ?
Ru1 C8 2.175(4) . ?
Ru1 C8 2.175(4) 2 ?
Ru1 C10 2.182(5) 2 ?
Ru1 C10 2.182(5) . ?
Ru1 C11 2.186(5) . ?
Ru1 C11 2.186(5) 2 ?
Fe1 C1 1.765(5) . ?
Fe1 C2 1.766(5) . ?
Fe1 P1 2.2530(14) . ?
Fe1 S1 2.2543(15) . ?
Fe1 S2 2.2716(15) . ?
Fe1 Fe2 2.5383(11) . ?
Fe2 C3 1.782(6) . ?
Fe2 C4 1.787(7) . ?
Fe2 C5 1.800(6) . ?
Fe2 S1 2.2559(16) . ?
Fe2 S2 2.2689(17) . ?
S1 C6 1.831(6) . ?
S2 C7 1.828(5) . ?
P1 C8 1.808(4) . ?
P1 C13 1.831(5) . ?
P1 C19 1.839(4) . ?
C1 O1 1.151(6) . ?
C2 O2 1.143(6) . ?
O3 C3 1.144(6) . ?
C4 O4 1.142(7) . ?
O5 C5 1.134(7) . ?
O6 C6 1.388(7) . ?
O6 C7 1.412(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C12 1.431(7) . ?
C8 C9 1.431(6) . ?
C9 C10 1.410(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.408(7) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(7) . ?
C13 C14 1.392(6) . ?
C14 C15 1.390(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.366(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.378(7) . ?
C19 C24 1.390(7) . ?
C20 C21 1.383(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.359(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.355(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
Cl1 C25 1.724(8) . ?
C25 C26 1.333(10) . ?
C25 C30 1.364(11) . ?
C26 C27 1.347(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.372(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.345(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
