#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062888.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_4062888
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049739y
_journal_year                    2004
_chemical_formula_sum            'C33 H26 Fe2 Mo O7'
_chemical_formula_weight         742.18
_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                87.076(10)
_cell_angle_beta                 79.318(12)
_cell_angle_gamma                83.152(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0530(12)
_cell_length_b                   10.6620(11)
_cell_length_c                   18.504(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1741.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.415
_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               4062888
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.18826(5) 0.79726(5) 0.17052(3) 0.03866(19) Uani 1 d . . .
Fe1 Fe 0.09324(9) 0.59556(8) 0.25208(4) 0.0375(2) Uani 1 d . . .
Fe2 Fe 0.20336(9) 0.55875(8) 0.11483(4) 0.0417(2) Uani 1 d . . .
C8 C 0.4311(8) 0.8449(7) 0.1108(5) 0.066(2) Uani 1 d . . .
C9 C 0.3245(9) 0.9093(7) 0.0709(4) 0.0602(18) Uani 1 d . . .
C10 C 0.2296(8) 0.9975(6) 0.1174(4) 0.0558(18) Uani 1 d . . .
C11 C 0.2733(8) 0.9876(6) 0.1893(4) 0.0546(17) Uani 1 d . . .
C12 C 0.4010(8) 0.8935(7) 0.1827(5) 0.061(2) Uani 1 d . . .
C13 C 0.5611(9) 0.7533(9) 0.0817(7) 0.111(4) Uani 1 d . . .
H13A H 0.6150 0.7240 0.1205 0.133 Uiso 1 calc R . .
H13B H 0.6274 0.7933 0.0432 0.133 Uiso 1 calc R . .
H13C H 0.5256 0.6829 0.0624 0.133 Uiso 1 calc R . .
C14 C 0.3202(14) 0.9016(10) -0.0088(5) 0.106(4) Uani 1 d . . .
H14A H 0.3939 0.8348 -0.0297 0.128 Uiso 1 calc R . .
H14B H 0.3427 0.9804 -0.0334 0.128 Uiso 1 calc R . .
H14C H 0.2213 0.8847 -0.0146 0.128 Uiso 1 calc R . .
C15 C 0.1081(10) 1.0958(8) 0.0968(6) 0.086(3) Uani 1 d . . .
H15A H 0.0616 1.1440 0.1391 0.104 Uiso 1 calc R . .
H15B H 0.0330 1.0546 0.0796 0.104 Uiso 1 calc R . .
H15C H 0.1527 1.1512 0.0585 0.104 Uiso 1 calc R . .
C16 C 0.2144(12) 1.0695(8) 0.2521(5) 0.088(3) Uani 1 d . . .
H16A H 0.1277 1.1241 0.2422 0.106 Uiso 1 calc R . .
H16C H 0.2913 1.1197 0.2596 0.106 Uiso 1 calc R . .
H16B H 0.1858 1.0183 0.2955 0.106 Uiso 1 calc R . .
C17 C 0.4954(11) 0.8605(11) 0.2418(7) 0.122(5) Uani 1 d . . .
H17A H 0.5752 0.7953 0.2250 0.146 Uiso 1 calc R . .
H17B H 0.4327 0.8311 0.2856 0.146 Uiso 1 calc R . .
H17C H 0.5382 0.9341 0.2525 0.146 Uiso 1 calc R . .
C18 C 0.1533(6) 0.7572(6) 0.2885(3) 0.0423(13) Uani 1 d . . .
H18 H 0.0924 0.8237 0.2707 0.051 Uiso 1 calc R . .
C19 C 0.2453(6) 0.6565(6) 0.3154(3) 0.0389(12) Uani 1 d . . .
C20 C 0.3276(6) 0.5745(5) 0.2579(3) 0.0362(12) Uani 1 d . . .
C21 C 0.2931(6) 0.6191(5) 0.1884(3) 0.0351(12) Uani 1 d . . .
C22 C 0.2534(8) 0.6414(6) 0.3948(3) 0.0485(15) Uani 1 d . . .
C23 C 0.3885(9) 0.6462(8) 0.4185(4) 0.0640(19) Uani 1 d . . .
H23 H 0.4760 0.6536 0.3838 0.077 Uiso 1 calc R . .
C24 C 0.3968(12) 0.6403(9) 0.4909(5) 0.085(3) Uani 1 d . . .
H24 H 0.4887 0.6443 0.5058 0.102 Uiso 1 calc R . .
C25 C 0.2679(15) 0.6283(11) 0.5423(5) 0.101(3) Uani 1 d . . .
H25 H 0.2732 0.6224 0.5921 0.121 Uiso 1 calc R . .
C26 C 0.1308(13) 0.6250(10) 0.5203(5) 0.093(3) Uani 1 d . . .
H26 H 0.0433 0.6184 0.5550 0.112 Uiso 1 calc R . .
C27 C 0.1251(10) 0.6318(8) 0.4459(4) 0.068(2) Uani 1 d . . .
H27 H 0.0332 0.6298 0.4306 0.082 Uiso 1 calc R . .
C28 C 0.4272(6) 0.4557(5) 0.2702(3) 0.0392(13) Uani 1 d . . .
C29 C 0.5610(7) 0.4297(7) 0.2226(4) 0.0533(16) Uani 1 d . . .
H29 H 0.5885 0.4867 0.1841 0.064 Uiso 1 calc R . .
C30 C 0.6557(9) 0.3212(8) 0.2304(5) 0.071(2) Uani 1 d . . .
H30 H 0.7448 0.3050 0.1965 0.085 Uiso 1 calc R . .
C31 C 0.6222(10) 0.2404(8) 0.2848(5) 0.074(2) Uani 1 d . . .
H31 H 0.6882 0.1680 0.2899 0.089 Uiso 1 calc R . .
C32 C 0.4864(10) 0.2628(7) 0.3358(4) 0.068(2) Uani 1 d . . .
H32 H 0.4619 0.2052 0.3744 0.082 Uiso 1 calc R . .
C33 C 0.3894(8) 0.3717(6) 0.3279(4) 0.0518(16) Uani 1 d . . .
H33 H 0.2995 0.3879 0.3614 0.062 Uiso 1 calc R . .
C1 C 0.0681(8) 0.7439(7) 0.0955(4) 0.0588(18) Uani 1 d . . .
C2 C -0.0219(8) 0.8793(7) 0.2093(4) 0.0590(18) Uani 1 d . . .
C3 C 0.0604(7) 0.4383(6) 0.2808(3) 0.0475(15) Uani 1 d . . .
C4 C -0.1039(8) 0.6343(7) 0.2739(5) 0.065(2) Uani 1 d . . .
C5 C 0.2937(8) 0.3997(8) 0.1277(3) 0.0559(18) Uani 1 d . . .
C6 C 0.0283(8) 0.5076(8) 0.1039(4) 0.065(2) Uani 1 d . . .
C7 C 0.2984(8) 0.5703(7) 0.0211(4) 0.0512(16) Uani 1 d . . .
O1 O -0.0154(7) 0.7648(6) 0.0550(4) 0.0885(19) Uani 1 d . . .
O2 O -0.1349(6) 0.9322(6) 0.2283(4) 0.094(2) Uani 1 d . . .
O3 O 0.0325(6) 0.3398(5) 0.2986(3) 0.0743(16) Uani 1 d . . .
O4 O -0.2329(6) 0.6595(7) 0.2886(5) 0.111(3) Uani 1 d . . .
O5 O 0.3466(7) 0.2997(5) 0.1330(3) 0.0732(15) Uani 1 d . . .
O6 O -0.0814(7) 0.4688(8) 0.0981(4) 0.112(3) Uani 1 d . . .
O7 O 0.3591(7) 0.5762(6) -0.0378(3) 0.0754(16) Uani 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
Mo1 C2 2.015(7) . ?
Mo1 C1 2.055(7) . ?
Mo1 C21 2.059(5) . ?
Mo1 C18 2.175(6) . ?
Mo1 C11 2.318(6) . ?
Mo1 C12 2.339(6) . ?
Mo1 C10 2.346(6) . ?
Mo1 C9 2.373(7) . ?
Mo1 C8 2.370(7) . ?
Mo1 Fe1 2.6965(10) . ?
Mo1 Fe2 2.7712(11) . ?
Fe1 C4 1.758(7) . ?
Fe1 C3 1.775(7) . ?
Fe1 C21 2.003(5) . ?
Fe1 C18 2.048(6) . ?
Fe1 C20 2.129(5) . ?
Fe1 C19 2.140(6) . ?
Fe1 Fe2 2.5823(12) . ?
Fe2 C6 1.785(7) . ?
Fe2 C7 1.792(7) . ?
Fe2 C5 1.818(9) . ?
Fe2 C21 1.884(5) . ?
Fe2 C1 2.245(7) . ?
C8 C9 1.416(11) . ?
C8 C12 1.419(12) . ?
C8 C13 1.475(11) . ?
C9 C10 1.407(11) . ?
C9 C14 1.488(11) . ?
C10 C11 1.452(10) . ?
C10 C15 1.515(10) . ?
C11 C12 1.429(10) . ?
C11 C16 1.470(11) . ?
C12 C17 1.513(10) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16C 0.9600 . ?
C16 H16B 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.408(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.448(8) . ?
C19 C22 1.485(8) . ?
C20 C21 1.425(8) . ?
C20 C28 1.498(8) . ?
C22 C27 1.365(10) . ?
C22 C23 1.380(10) . ?
C23 C24 1.353(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.385(11) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.367(9) . ?
C28 C33 1.379(9) . ?
C29 C30 1.373(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.307(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.407(12) . ?
C31 H31 0.9300 . ?
C32 C33 1.389(10) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C1 O1 1.156(8) . ?
C2 O2 1.113(8) . ?
C3 O3 1.128(8) . ?
C4 O4 1.152(9) . ?
C5 O5 1.122(9) . ?
C6 O6 1.145(9) . ?
C7 O7 1.128(8) . ?
