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#$Date: 2018-08-09 17:34:43 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209509 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100614.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_7100614
loop_
_publ_author_name
'Stenson, Philip A.'
'Marin-Becerra, Armando'
'Wilson, Claire'
'Blake, Alexander J.'
'McMaster, Jonathan'
'Schröder, Martin'
_publ_section_title
;
 Formation of [(L)Ni(μ2-S)x{Fe(CO)3}x] adducts (x = 1 or 2):
 analogues of the active site of [NiFe] hydrogenase
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              317
_journal_page_last               319
_journal_paper_doi               10.1039/b509798c
_journal_year                    2006
_chemical_formula_moiety         'C25 H20 Fe2 N2 Ni O6 S2'
_chemical_formula_sum            'C25 H20 Fe2 N2 Ni O6 S2'
_chemical_formula_weight         678.96
_chemical_name_common            NiL'(C3)Fe2
_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                 91.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1561(16)
_cell_length_b                   9.5235(9)
_cell_length_c                   15.6850(14)
_cell_measurement_temperature    150(2)
_cell_volume                     2711.1(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.663
_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 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100614
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
Ni1 Ni 0.0000 0.23528(4) 0.2500 0.02055(11) Uani 1 2 d S . .
S1 S 0.08365(3) 0.38864(6) 0.21282(4) 0.02596(15) Uani 1 1 d . . .
N1 N 0.06047(10) 0.09821(19) 0.19857(12) 0.0212(4) Uani 1 1 d . . .
Fe1 Fe 0.093087(17) 0.22246(4) 0.10345(2) 0.02414(11) Uani 1 1 d . . .
O1 O 0.21517(11) 0.3847(2) 0.03462(14) 0.0544(6) Uani 1 1 d . . .
C12 C 0.10557(13) 0.0876(3) 0.02661(16) 0.0289(6) Uani 1 1 d . . .
O2 O 0.11594(10) 0.0022(2) -0.02304(12) 0.0390(5) Uani 1 1 d . . .
C13 C 0.01057(14) 0.2919(3) 0.04802(17) 0.0335(6) Uani 1 1 d . . .
O3 O -0.03911(11) 0.3332(2) 0.01060(14) 0.0542(6) Uani 1 1 d . . .
C1 C 0.13749(12) 0.1010(2) 0.19941(14) 0.0240(5) Uani 1 1 d . . .
H1A H 0.1621 0.0124 0.1811 0.029 Uiso 1 1 calc R . .
C2 C 0.17770(12) 0.1837(3) 0.26567(15) 0.0238(5) Uani 1 1 d . . .
C3 C 0.15404(12) 0.3197(3) 0.28243(15) 0.0257(5) Uani 1 1 d . . .
C4 C 0.18499(13) 0.3975(3) 0.34900(16) 0.0304(6) Uani 1 1 d . . .
H4A H 0.1670 0.4886 0.3615 0.036 Uiso 1 1 calc R . .
C5 C 0.24274(14) 0.3398(3) 0.39713(16) 0.0341(6) Uani 1 1 d . . .
H5A H 0.2641 0.3918 0.4432 0.041 Uiso 1 1 calc R . .
C6 C 0.26951(14) 0.2073(3) 0.37866(16) 0.0340(6) Uani 1 1 d . . .
H6A H 0.3102 0.1702 0.4107 0.041 Uiso 1 1 calc R . .
C7 C 0.23681(13) 0.1285(3) 0.31317(15) 0.0297(6) Uani 1 1 d . . .
H7A H 0.2548 0.0372 0.3009 0.036 Uiso 1 1 calc R . .
C8 C 0.02219(13) -0.0336(2) 0.17451(15) 0.0265(5) Uani 1 1 d . . .
H8A H 0.0547 -0.0891 0.1377 0.032 Uiso 1 1 calc R . .
H8B H -0.0227 -0.0098 0.1403 0.032 Uiso 1 1 calc R . .
C9 C 0.0000 -0.1256(3) 0.2500 0.0285(8) Uani 1 2 d S . .
C10 C -0.06467(16) -0.2172(3) 0.21860(19) 0.0427(7) Uani 1 1 d . . .
H10A H -0.0806 -0.2776 0.2652 0.064 Uiso 1 1 calc R . .
H10B H -0.0491 -0.2757 0.1710 0.064 Uiso 1 1 calc R . .
H10C H -0.1057 -0.1570 0.1996 0.064 Uiso 1 1 calc R . .
C11 C 0.16769(15) 0.3218(3) 0.06084(17) 0.0346(6) Uani 1 1 d . . .
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
Ni1 N1 1.8997(18) 2 ?
Ni1 N1 1.8997(18) . ?
Ni1 S1 2.1974(6) . ?
Ni1 S1 2.1974(6) 2 ?
Ni1 Fe1 2.8928(4) 2 ?
Ni1 Fe1 2.8928(4) . ?
S1 C3 1.783(2) . ?
S1 Fe1 2.3438(7) . ?
N1 C1 1.398(3) . ?
N1 C8 1.479(3) . ?
N1 Fe1 2.0063(19) . ?
Fe1 C12 1.780(3) . ?
Fe1 C11 1.796(3) . ?
Fe1 C13 1.835(3) . ?
Fe1 C1 2.046(2) . ?
C11 O1 1.136(3) . ?
C12 O2 1.145(3) . ?
C13 O3 1.133(3) . ?
C1 C2 1.481(3) . ?
C2 C3 1.392(3) . ?
C2 C7 1.393(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.388(4) . ?
C5 C6 1.386(4) . ?
C6 C7 1.392(3) . ?
C8 C9 1.536(3) . ?
C9 C10 1.533(3) . ?
C9 C10 1.533(3) 2 ?
C9 C8 1.536(3) 2 ?
