#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062932.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_4062932
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049775x
_journal_year                    2004
_chemical_formula_sum            'C40 H44 Fe2 S4'
_chemical_formula_weight         764.69
_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                 107.335(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.455(3)
_cell_length_b                   6.1504(6)
_cell_length_c                   39.998(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7386.6(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.375
_refine_ls_R_factor_obs          0.0680
_refine_ls_wR_factor_obs         0.1463
_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_original_formula_sum        'C40 H44 S4 Fe2'
_cod_database_code               4062932
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.26650(5) 0.1786(3) 0.16853(3) 0.0549(4) Uani 1 d . .
Fe2 Fe 0.02959(5) 0.1328(3) 0.08170(4) 0.0591(4) Uani 1 d . .
C1 C 0.2195(3) 0.3418(18) 0.1308(2) 0.058(2) Uani 1 d . .
C2 C 0.2030(3) 0.1329(19) 0.1374(3) 0.067(3) Uani 1 d . .
H2A H 0.1932(3) 0.0230(19) 0.1209(3) 0.081 Uiso 1 calc R .
C3 C 0.2042(3) 0.1220(22) 0.1729(3) 0.078(3) Uani 1 d . .
H3A H 0.1953(3) 0.0042(22) 0.1837(3) 0.093 Uiso 1 calc R .
C4 C 0.2211(3) 0.3179(22) 0.1889(2) 0.071(3) Uani 1 d . .
H4A H 0.2258(3) 0.3526(22) 0.2124(2) 0.085 Uiso 1 calc R .
C5 C 0.2297(3) 0.4527(19) 0.1637(2) 0.071(3) Uani 1 d . .
H5A H 0.2404(3) 0.5942(19) 0.1676(2) 0.086 Uiso 1 calc R .
C6 C 0.3225(3) 0.1251(16) 0.2086(2) 0.054(2) Uani 1 d . .
C7 C 0.3067(3) -0.0706(18) 0.1914(2) 0.066(3) Uani 1 d . .
H7A H 0.2985(3) -0.1922(18) 0.2018(2) 0.079 Uiso 1 calc R .
C8 C 0.3052(4) -0.0554(24) 0.1564(3) 0.085(4) Uani 1 d . .
H8A H 0.2957(4) -0.1638(24) 0.1396(3) 0.103 Uiso 1 calc R .
C9 C 0.3204(3) 0.1499(26) 0.1507(3) 0.085(4) Uani 1 d . .
H9A H 0.3229(3) 0.2029(26) 0.1296(3) 0.102 Uiso 1 calc R .
C10 C 0.3316(3) 0.2664(21) 0.1839(3) 0.074(3) Uani 1 d . .
H10A H 0.3427(3) 0.4073(21) 0.1880(3) 0.089 Uiso 1 calc R .
C11 C 0.0794(3) 0.1741(19) 0.0598(2) 0.062(3) Uani 1 d . .
C12 C 0.0944(3) 0.2304(20) 0.0961(2) 0.069(3) Uani 1 d . .
H12A H 0.1055(3) 0.3652(20) 0.1051(2) 0.083 Uiso 1 calc R .
C13 C 0.0896(4) 0.0494(29) 0.1160(3) 0.095(5) Uani 1 d . .
H13A H 0.0962(4) 0.0427(29) 0.1403(3) 0.114 Uiso 1 calc R .
C14 C 0.0727(5) -0.1207(25) 0.0920(4) 0.106(5) Uani 1 d . .
H14A H 0.0668(5) -0.2612(25) 0.0980(4) 0.128 Uiso 1 calc R .
C15 C 0.0661(4) -0.0458(20) 0.0578(3) 0.090(4) Uani 1 d . .
H15A H 0.0551(4) -0.1265(20) 0.0374(3) 0.108 Uiso 1 calc R .
C16 C -0.0129(3) 0.1643(18) 0.1106(2) 0.056(2) Uani 1 d . .
C17 C -0.0064(3) 0.3631(19) 0.0965(3) 0.072(3) Uani 1 d . .
H17A H 0.0051(3) 0.4871(19) 0.1093(3) 0.086 Uiso 1 calc R .
C18 C -0.0197(4) 0.3478(28) 0.0596(3) 0.094(4) Uani 1 d . .
H18A H -0.0188(4) 0.4582(28) 0.0440(3) 0.113 Uiso 1 calc R .
C19 C -0.0344(4) 0.1381(33) 0.0513(3) 0.112(6) Uani 1 d . .
H19A H -0.0448(4) 0.0817(33) 0.0287(3) 0.135 Uiso 1 calc R .
C20 C -0.0311(3) 0.0218(26) 0.0826(3) 0.092(4) Uani 1 d . .
H20A H -0.0394(3) -0.1219(26) 0.0843(3) 0.111 Uiso 1 calc R .
S21 S 0.22914(8) 0.4293(5) 0.09237(6) 0.0674(7) Uani 1 d . .
C22 C 0.1812(3) 0.6045(16) 0.0719(2) 0.057(2) Uani 1 d . .
H22A H 0.1540(3) 0.5197(16) 0.0662(2) 0.068 Uiso 1 calc R .
H22B H 0.1790(3) 0.7189(16) 0.0880(2) 0.068 Uiso 1 calc R .
C23 C 0.1869(3) 0.7008(15) 0.0396(2) 0.052(2) Uani 1 d . .
C24 C 0.2143(3) 0.8832(17) 0.0450(3) 0.071(3) Uani 1 d . .
H24A H 0.2270(3) 0.9288(17) 0.0680(3) 0.085 Uiso 1 calc R .
C25 C 0.2240(4) 1.0011(19) 0.0192(3) 0.078(3) Uani 1 d . .
H25A H 0.2423(4) 1.1229(19) 0.0244(3) 0.093 Uiso 1 calc R .
C26 C 0.2062(3) 0.9346(19) -0.0140(3) 0.075(3) Uani 1 d . .
H26A H 0.2117(3) 1.0154(19) -0.0319(3) 0.090 Uiso 1 calc R .
C27 C 0.1791(3) 0.7457(18) -0.0229(3) 0.064(3) Uani 1 d . .
C28 C 0.1689(3) 0.6200(15) 0.0041(2) 0.051(2) Uani 1 d . .
C29 C 0.1440(3) 0.4273(16) -0.0063(2) 0.052(2) Uani 1 d . .
C30 C 0.1299(3) 0.3688(21) -0.0411(2) 0.071(3) Uani 1 d . .
H30A H 0.1139(3) 0.2405(21) -0.0474(2) 0.085 Uiso 1 calc R .
C31 C 0.1389(4) 0.4966(25) -0.0674(3) 0.084(4) Uani 1 d . .
H31A H 0.1288(4) 0.4544(25) -0.0907(3) 0.101 Uiso 1 calc R .
C32 C 0.1628(4) 0.6842(25) -0.0578(3) 0.085(4) Uani 1 d . .
H32A H 0.1682(4) 0.7723(25) -0.0751(3) 0.103 Uiso 1 calc R .
C33 C 0.1310(3) 0.2687(16) 0.0178(2) 0.055(2) Uani 1 d . .
H33A H 0.1543(3) 0.2630(16) 0.0400(2) 0.067 Uiso 1 calc R .
H33B H 0.1278(3) 0.1245(16) 0.0076(2) 0.067 Uiso 1 calc R .
S34 S 0.07846(8) 0.3499(5) 0.02529(6) 0.0616(7) Uani 1 d . .
S35 S 0.32966(8) 0.1865(5) 0.25243(6) 0.0678(7) Uani 1 d . .
C36 C 0.3848(3) 0.0674(20) 0.2754(2) 0.068(3) Uani 1 d . .
C37 C 0.4200(4) 0.1729(25) 0.2619(3) 0.101(4) Uani 1 d . .
H37A H 0.4195(4) 0.3275(25) 0.2650(3) 0.152 Uiso 1 calc R .
H37B H 0.4141(4) 0.1408(25) 0.2374(3) 0.152 Uiso 1 calc R .
H37C H 0.4488(4) 0.1173(25) 0.2746(3) 0.152 Uiso 1 calc R .
C38 C 0.3851(4) -0.1729(19) 0.2706(3) 0.092(4) Uani 1 d . .
H38A H 0.3627(4) -0.2379(19) 0.2792(3) 0.137 Uiso 1 calc R .
H38B H 0.4138(4) -0.2295(19) 0.2834(3) 0.137 Uiso 1 calc R .
H38C H 0.3790(4) -0.2060(19) 0.2462(3) 0.137 Uiso 1 calc R .
C39 C 0.3912(4) 0.1271(26) 0.3136(3) 0.115(5) Uani 1 d . .
H39A H 0.3909(4) 0.2824(26) 0.3159(3) 0.172 Uiso 1 calc R .
H39B H 0.4193(4) 0.0714(26) 0.3279(3) 0.172 Uiso 1 calc R .
H39C H 0.3676(4) 0.0651(26) 0.3211(3) 0.172 Uiso 1 calc R .
S40 S 0.00090(8) 0.0937(5) 0.15485(6) 0.0735(8) Uani 1 d . .
C41 C -0.0488(4) 0.1704(22) 0.1674(3) 0.081(3) Uani 1 d . .
C42 C -0.0898(4) 0.0665(24) 0.1434(3) 0.102(4) Uani 1 d . .
H42A H -0.0945(4) 0.1195(24) 0.1200(3) 0.152 Uiso 1 calc R .
H42B H -0.1151(4) 0.1021(24) 0.1511(3) 0.152 Uiso 1 calc R .
H42C H -0.0860(4) -0.0884(24) 0.1437(3) 0.152 Uiso 1 calc R .
C43 C -0.0536(5) 0.4179(25) 0.1651(4) 0.115(5) Uani 1 d . .
H43A H -0.0273(5) 0.4842(25) 0.1805(4) 0.172 Uiso 1 calc R .
H43B H -0.0791(5) 0.4610(25) 0.1719(4) 0.172 Uiso 1 calc R .
H43C H -0.0572(5) 0.4638(25) 0.1415(4) 0.172 Uiso 1 calc R .
C44 C -0.0391(5) 0.0940(29) 0.2051(3) 0.137(7) Uani 1 d . .
H44A H -0.0128(5) 0.1645(29) 0.2194(3) 0.205 Uiso 1 calc R .
H44B H -0.0348(5) -0.0606(29) 0.2062(3) 0.205 Uiso 1 calc R .
H44C H -0.0639(5) 0.1299(29) 0.2135(3) 0.205 Uiso 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 C5 2.022(11) . ?
Fe1 C7 2.023(10) . ?
Fe1 C6 2.024(8) . ?
Fe1 C10 2.029(10) . ?
Fe1 C4 2.033(10) . ?
Fe1 C2 2.033(9) . ?
Fe1 C9 2.033(11) . ?
Fe1 C1 2.035(9) . ?
Fe1 C8 2.035(12) . ?
Fe1 C3 2.047(10) . ?
Fe2 C17 2.008(11) . ?
Fe2 C19 2.019(12) . ?
Fe2 C16 2.019(9) . ?
Fe2 C15 2.024(12) . ?
Fe2 C11 2.024(9) . ?
Fe2 C14 2.026(13) . ?
Fe2 C18 2.029(12) . ?
Fe2 C12 2.036(10) . ?
Fe2 C20 2.037(10) . ?
Fe2 C13 2.041(11) . ?
C1 C5 1.430(13) . ?
C1 C2 1.439(14) . ?
C1 S21 1.738(10) . ?
C2 C3 1.411(13) . ?
C3 C4 1.39(2) . ?
C4 C5 1.393(15) . ?
C6 C7 1.402(13) . ?
C6 C10 1.410(14) . ?
C6 S35 1.741(9) . ?
C7 C8 1.392(14) . ?
C8 C9 1.39(2) . ?
C9 C10 1.45(2) . ?
C11 C15 1.41(2) . ?
C11 C12 1.429(13) . ?
C11 S34 1.748(10) . ?
C12 C13 1.40(2) . ?
C13 C14 1.41(2) . ?
C14 C15 1.40(2) . ?
C16 C17 1.387(14) . ?
C16 C20 1.402(15) . ?
C16 S40 1.748(9) . ?
C17 C18 1.410(15) . ?
C18 C19 1.38(2) . ?
C19 C20 1.42(2) . ?
S21 C22 1.836(9) . ?
C22 C23 1.478(12) . ?
C23 C24 1.390(13) . ?
C23 C28 1.453(12) . ?
C24 C25 1.370(14) . ?
C25 C26 1.341(15) . ?
C26 C27 1.422(15) . ?
C27 C32 1.390(15) . ?
C27 C28 1.439(13) . ?
C28 C29 1.413(12) . ?
C29 C30 1.375(12) . ?
C29 C33 1.514(12) . ?
C30 C31 1.407(15) . ?
C31 C32 1.37(2) . ?
C33 S34 1.833(9) . ?
S35 C36 1.853(10) . ?
C36 C38 1.49(2) . ?
C36 C37 1.52(2) . ?
C36 C39 1.527(14) . ?
S40 C41 1.840(12) . ?
C41 C42 1.50(2) . ?
C41 C44 1.520(15) . ?
C41 C43 1.53(2) . ?
