#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/21/4062195.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_4062195
_journal_name_full               Organometallics
_journal_year                    2003
_chemical_formula_sum            'C38 H20 Co4 Fe O13 Si'
_chemical_formula_weight         1004.20
_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                85.3030(10)
_cell_angle_beta                 86.2970(10)
_cell_angle_gamma                85.2870(10)
_cell_formula_units_Z            2
_cell_length_a                   10.3489(2)
_cell_length_b                   11.1236(3)
_cell_length_c                   16.7606(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1913.19(8)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.743
_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 
;
_cod_database_code               4062195
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
Co1 Co 0.93728(3) -0.00014(3) -0.30027(2) 0.02866(9) Uani 1 1 d . . .
Co2 Co 0.89200(4) 0.12029(3) -0.18325(2) 0.03310(10) Uani 1 1 d . . .
Co3 Co 0.45892(3) -0.11169(3) -0.317062(19) 0.02306(9) Uani 1 1 d . . .
Co4 Co 0.46451(3) -0.30921(3) -0.239392(19) 0.02476(9) Uani 1 1 d . . .
Fe1 Fe 0.77047(3) -0.32367(4) -0.01010(2) 0.03012(10) Uani 1 1 d . . .
Si1 Si 0.68462(6) -0.11507(6) -0.17409(4) 0.02367(14) Uani 1 1 d . . .
O1 O 0.8693(2) -0.0587(2) -0.45963(13) 0.0478(5) Uani 1 1 d . . .
O2 O 1.1527(2) 0.1472(3) -0.35600(17) 0.0714(8) Uani 1 1 d . . .
O3 O 1.0778(2) -0.22959(19) -0.24065(13) 0.0453(5) Uani 1 1 d . . .
O4 O 1.10177(18) -0.00466(19) -0.08929(12) 0.0402(5) Uani 1 1 d . . .
O5 O 0.9811(4) 0.3604(3) -0.2382(2) 0.1099(14) Uani 1 1 d . . .
O6 O 0.7006(3) 0.1958(4) -0.0583(2) 0.0990(13) Uani 1 1 d . . .
O7 O 0.5819(2) 0.05170(19) -0.43991(12) 0.0422(5) Uani 1 1 d . . .
O8 O 0.24965(19) -0.1630(2) -0.41753(12) 0.0413(5) Uani 1 1 d . . .
O9 O 0.32035(19) 0.05791(19) -0.20727(13) 0.0435(5) Uani 1 1 d . . .
O10 O 0.2875(2) -0.42808(19) -0.33325(15) 0.0512(6) Uani 1 1 d . . .
O11 O 0.2847(2) -0.2338(2) -0.10535(13) 0.0539(6) Uani 1 1 d . . .
O12 O 0.6075(2) -0.53063(19) -0.17374(13) 0.0463(5) Uani 1 1 d . . .
O13 O 0.57748(19) -0.04586(19) -0.11209(12) 0.0359(4) Uani 1 1 d . . .
H1O H 0.573(3) -0.085(3) -0.072(2) 0.043 Uiso 1 1 d . . .
C1 C 0.7978(2) -0.2205(2) -0.11680(15) 0.0282(5) Uani 1 1 d . . .
C2 C 0.8384(3) -0.3450(3) -0.12623(15) 0.0328(6) Uani 1 1 d . . .
H2A H 0.8023 -0.3973 -0.1638 0.039 Uiso 1 1 calc R . .
C3 C 0.9378(3) -0.3825(3) -0.07225(18) 0.0419(7) Uani 1 1 d . . .
H3A H 0.9833 -0.4652 -0.0657 0.050 Uiso 1 1 calc R . .
C4 C 0.9593(3) -0.2838(3) -0.02913(18) 0.0438(7) Uani 1 1 d . . .
H4A H 1.0233 -0.2840 0.0131 0.053 Uiso 1 1 calc R . .
C5 C 0.8738(3) -0.1837(3) -0.05539(16) 0.0373(6) Uani 1 1 d . . .
H5A H 0.8678 -0.1014 -0.0349 0.045 Uiso 1 1 calc R . .
C6 C 0.5773(3) -0.3386(3) 0.01693(17) 0.0397(6) Uani 1 1 d . . .
H6A H 0.5065 -0.3155 -0.0206 0.048 Uiso 1 1 calc R . .
C7 C 0.6466(3) -0.4539(3) 0.0257(2) 0.0454(7) Uani 1 1 d . . .
H7A H 0.6327 -0.5266 -0.0031 0.054 Uiso 1 1 calc R . .
C8 C 0.7376(3) -0.4469(3) 0.08534(19) 0.0494(8) Uani 1 1 d . . .
H8A H 0.8008 -0.5140 0.1049 0.059 Uiso 1 1 calc R . .
C9 C 0.7240(3) -0.3291(4) 0.11168(18) 0.0505(8) Uani 1 1 d . . .
H9A H 0.7760 -0.2981 0.1528 0.061 Uiso 1 1 calc R . .
C10 C 0.6241(3) -0.2620(3) 0.06919(18) 0.0452(7) Uani 1 1 d . . .
H10A H 0.5931 -0.1755 0.0751 0.054 Uiso 1 1 calc R . .
C11 C 0.7782(2) 0.0046(2) -0.22665(14) 0.0264(5) Uani 1 1 d . . .
C12 C 0.7832(2) 0.1070(2) -0.27440(15) 0.0283(5) Uani 1 1 d . . .
C13 C 0.8942(3) -0.0392(3) -0.39715(17) 0.0349(6) Uani 1 1 d . . .
C14 C 1.0676(3) 0.0911(3) -0.33579(19) 0.0455(7) Uani 1 1 d . . .
C15 C 1.0231(2) -0.1419(3) -0.26196(16) 0.0332(6) Uani 1 1 d . . .
C16 C 1.0192(3) 0.0422(2) -0.12461(16) 0.0327(5) Uani 1 1 d . . .
C17 C 0.9502(4) 0.2670(3) -0.2174(3) 0.0654(11) Uani 1 1 d . . .
C18 C 0.7765(3) 0.1666(3) -0.1060(2) 0.0564(10) Uani 1 1 d . . .
C19 C 0.7036(2) 0.2033(2) -0.31642(15) 0.0286(5) Uani 1 1 d . . .
C20 C 0.5770(3) 0.2330(2) -0.28613(16) 0.0316(5) Uani 1 1 d . . .
H20A H 0.5437 0.1904 -0.2388 0.038 Uiso 1 1 calc R . .
C21 C 0.4998(3) 0.3245(2) -0.32510(18) 0.0380(6) Uani 1 1 d . . .
H21A H 0.4135 0.3439 -0.3047 0.046 Uiso 1 1 calc R . .
C22 C 0.5484(3) 0.3877(3) -0.39381(19) 0.0415(7) Uani 1 1 d . . .
H22A H 0.4955 0.4505 -0.4203 0.050 Uiso 1 1 calc R . .
C23 C 0.6738(3) 0.3593(3) -0.42378(18) 0.0417(7) Uani 1 1 d . . .
H23A H 0.7069 0.4027 -0.4708 0.050 Uiso 1 1 calc R . .
C24 C 0.7514(3) 0.2678(2) -0.38553(17) 0.0352(6) Uani 1 1 d . . .
H24A H 0.8375 0.2488 -0.4064 0.042 Uiso 1 1 calc R . .
C25 C 0.5975(2) -0.1879(2) -0.24703(14) 0.0240(5) Uani 1 1 d . . .
C26 C 0.5993(2) -0.2424(2) -0.31588(14) 0.0242(5) Uani 1 1 d . . .
C27 C 0.5360(2) -0.0091(2) -0.39061(15) 0.0296(5) Uani 1 1 d . . .
C28 C 0.3321(2) -0.1440(2) -0.37977(15) 0.0298(5) Uani 1 1 d . . .
C29 C 0.3732(2) -0.0076(2) -0.24862(16) 0.0311(5) Uani 1 1 d . . .
C30 C 0.3571(3) -0.3831(2) -0.29764(17) 0.0337(6) Uani 1 1 d . . .
C31 C 0.3557(3) -0.2637(3) -0.15561(17) 0.0351(6) Uani 1 1 d . . .
C32 C 0.5517(3) -0.4445(2) -0.19776(16) 0.0334(6) Uani 1 1 d . . .
C33 C 0.6914(2) -0.2925(2) -0.37675(14) 0.0246(5) Uani 1 1 d . . .
C34 C 0.6586(2) -0.2978(2) -0.45561(15) 0.0291(5) Uani 1 1 d . . .
H34A H 0.5725 -0.2739 -0.4702 0.035 Uiso 1 1 calc R . .
C35 C 0.7515(3) -0.3380(2) -0.51286(16) 0.0334(6) Uani 1 1 d . . .
H35A H 0.7289 -0.3404 -0.5667 0.040 Uiso 1 1 calc R . .
C36 C 0.8765(3) -0.3744(3) -0.49229(18) 0.0384(6) Uani 1 1 d . . .
H36A H 0.9396 -0.4015 -0.5319 0.046 Uiso 1 1 calc R . .
C37 C 0.9097(3) -0.3713(3) -0.41386(18) 0.0379(6) Uani 1 1 d . . .
H37A H 0.9956 -0.3969 -0.3996 0.045 Uiso 1 1 calc R . .
C38 C 0.8180(3) -0.3310(2) -0.35604(16) 0.0326(5) Uani 1 1 d . . .
H38A H 0.8411 -0.3295 -0.3022 0.039 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
Co1 C14 1.796(3) . ?
Co1 C13 1.807(3) . ?
Co1 C15 1.834(3) . ?
Co1 C12 1.959(3) . ?
Co1 C11 1.992(2) . ?
Co1 Co2 2.4637(5) . ?
Co2 C18 1.783(4) . ?
Co2 C16 1.815(3) . ?
Co2 C17 1.822(4) . ?
Co2 C12 1.978(2) . ?
Co2 C11 2.021(2) . ?
Co3 C27 1.802(3) . ?
Co3 C28 1.809(3) . ?
Co3 C29 1.833(3) . ?
Co3 C26 1.969(2) . ?
Co3 C25 2.002(2) . ?
Co3 Co4 2.4588(4) . ?
Co4 C32 1.804(3) . ?
Co4 C30 1.813(3) . ?
Co4 C31 1.821(3) . ?
Co4 C26 1.981(2) . ?
Co4 C25 1.997(2) . ?
Fe1 C5 2.030(3) . ?
Fe1 C4 2.038(3) . ?
Fe1 C6 2.038(3) . ?
Fe1 C7 2.041(3) . ?
Fe1 C8 2.049(3) . ?
Fe1 C3 2.050(3) . ?
Fe1 C2 2.052(3) . ?
Fe1 C1 2.061(2) . ?
Fe1 C10 2.061(3) . ?
Fe1 C9 2.064(3) . ?
Si1 O13 1.656(2) . ?
Si1 C25 1.840(2) . ?
Si1 C11 1.843(3) . ?
Si1 C1 1.845(2) . ?
O1 C13 1.136(3) . ?
O2 C14 1.139(4) . ?
O3 C15 1.130(3) . ?
O4 C16 1.138(3) . ?
O5 C17 1.132(4) . ?
O6 C18 1.132(4) . ?
O7 C27 1.130(3) . ?
O8 C28 1.138(3) . ?
O9 C29 1.131(3) . ?
O10 C30 1.136(3) . ?
O11 C31 1.134(3) . ?
O12 C32 1.135(3) . ?
C1 C2 1.433(4) . ?
C1 C5 1.439(3) . ?
C2 C3 1.428(4) . ?
C3 C4 1.402(5) . ?
C4 C5 1.423(4) . ?
C6 C10 1.405(4) . ?
C6 C7 1.419(4) . ?
C7 C8 1.427(5) . ?
C8 C9 1.410(5) . ?
C9 C10 1.419(5) . ?
C11 C12 1.340(3) . ?
C12 C19 1.459(3) . ?
C19 C24 1.396(4) . ?
C19 C20 1.397(4) . ?
C20 C21 1.388(4) . ?
C21 C22 1.387(4) . ?
C22 C23 1.383(4) . ?
C23 C24 1.384(4) . ?
C25 C26 1.346(3) . ?
C26 C33 1.463(3) . ?
C33 C34 1.393(3) . ?
C33 C38 1.401(3) . ?
C34 C35 1.388(4) . ?
C35 C36 1.380(4) . ?
C36 C37 1.384(4) . ?
C37 C38 1.387(4) . ?
