#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:36:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178524 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/28/4062886.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_4062886
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049739y
_journal_year                    2004
_chemical_formula_sum            'C26 H20 Fe2 Mo O8'
_chemical_formula_weight         668.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 105.105(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   10.8610(7)
_cell_length_b                   14.9630(9)
_cell_length_c                   17.0970(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2682.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.654
_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      'P 21/n'
_cod_database_code               4062886
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.43719(3) 0.09028(2) 0.23328(2) 0.04261(11) Uani 1 d . . .
Fe1 Fe 0.24436(5) 0.18353(4) 0.29113(3) 0.04511(16) Uani 1 d . . .
Fe2 Fe 0.19055(5) 0.11143(4) 0.14562(3) 0.04414(15) Uani 1 d . . .
C9 C 0.6415(4) 0.1394(5) 0.2350(4) 0.0888(18) Uani 1 d . . .
C10 C 0.6507(4) 0.0500(4) 0.2533(4) 0.0821(16) Uani 1 d . . .
C11 C 0.6210(4) 0.0360(3) 0.3263(4) 0.0747(14) Uani 1 d . . .
C12 C 0.5915(4) 0.1186(4) 0.3562(3) 0.0771(15) Uani 1 d . . .
C13 C 0.6057(5) 0.1843(3) 0.2984(4) 0.0850(18) Uani 1 d . . .
C14 C 0.6831(6) 0.1848(7) 0.1666(6) 0.192(5) Uani 1 d . . .
H14A H 0.6654 0.2476 0.1668 0.230 Uiso 1 calc R . .
H14B H 0.6373 0.1594 0.1157 0.230 Uiso 1 calc R . .
H14C H 0.7730 0.1759 0.1739 0.230 Uiso 1 calc R . .
C15 C 0.7060(6) -0.0197(6) 0.2082(6) 0.171(4) Uani 1 d . . .
H15A H 0.7034 -0.0771 0.2327 0.206 Uiso 1 calc R . .
H15B H 0.7928 -0.0045 0.2105 0.206 Uiso 1 calc R . .
H15C H 0.6570 -0.0216 0.1527 0.206 Uiso 1 calc R . .
C16 C 0.6362(7) -0.0518(4) 0.3729(5) 0.144(3) Uani 1 d . . .
H16A H 0.6101 -0.0439 0.4220 0.172 Uiso 1 calc R . .
H16B H 0.7239 -0.0701 0.3860 0.172 Uiso 1 calc R . .
H16C H 0.5842 -0.0968 0.3401 0.172 Uiso 1 calc R . .
C17 C 0.5724(7) 0.1329(7) 0.4393(4) 0.166(4) Uani 1 d . . .
H17A H 0.5532 0.1947 0.4457 0.200 Uiso 1 calc R . .
H17B H 0.6488 0.1168 0.4794 0.200 Uiso 1 calc R . .
H17C H 0.5029 0.0965 0.4457 0.200 Uiso 1 calc R . .
C18 C 0.5972(6) 0.2841(4) 0.3082(7) 0.183(5) Uani 1 d . . .
H18A H 0.5711 0.2969 0.3565 0.219 Uiso 1 calc R . .
H18B H 0.5359 0.3083 0.2621 0.219 Uiso 1 calc R . .
H18C H 0.6791 0.3105 0.3121 0.219 Uiso 1 calc R . .
C19 C 0.3090(3) 0.2094(2) 0.2068(2) 0.0402(8) Uani 1 d . . .
C20 C 0.3436(3) 0.1952(2) 0.1396(2) 0.0439(8) Uani 1 d . . .
C21 C 0.3781(4) 0.2417(3) 0.0732(2) 0.0484(9) Uani 1 d . . .
C22 C 0.4023(6) 0.1976(4) 0.0074(3) 0.0746(15) Uani 1 d . . .
C23 C 0.4356(7) 0.2440(4) -0.0535(4) 0.0917(19) Uani 1 d . . .
C24 C 0.4448(7) 0.3342(5) -0.0502(4) 0.096(2) Uani 1 d . . .
C25 C 0.4230(6) 0.3798(4) 0.0147(4) 0.0880(18) Uani 1 d . . .
C26 C 0.3892(5) 0.3339(3) 0.0763(3) 0.0639(12) Uani 1 d . . .
C1 C 0.3557(4) -0.0128(3) 0.2746(3) 0.0644(12) Uani 1 d . . .
C2 C 0.4259(4) 0.0130(3) 0.1375(3) 0.0651(12) Uani 1 d . . .
C3 C 0.3115(5) 0.2699(3) 0.3605(3) 0.0701(13) Uani 1 d . . .
C4 C 0.0913(5) 0.2307(3) 0.2732(2) 0.0629(12) Uani 1 d . . .
C5 C 0.2312(5) 0.1020(3) 0.3656(3) 0.0659(12) Uani 1 d . . .
C6 C 0.1006(4) 0.0349(3) 0.1890(3) 0.0607(11) Uani 1 d . . .
C7 C 0.0610(5) 0.1857(3) 0.1040(3) 0.0612(11) Uani 1 d . . .
C8 C 0.1733(4) 0.0555(3) 0.0502(3) 0.0650(12) Uani 1 d . . .
O1 O 0.3216(4) -0.0764(2) 0.3001(3) 0.0935(12) Uani 1 d . . .
O2 O 0.4302(4) -0.0338(3) 0.0848(3) 0.1046(14) Uani 1 d . . .
O3 O 0.3465(5) 0.3299(3) 0.4014(3) 0.1134(15) Uani 1 d . . .
O4 O -0.0082(4) 0.2635(3) 0.2624(2) 0.0999(14) Uani 1 d . . .
O5 O 0.2217(5) 0.0511(3) 0.4132(2) 0.1080(14) Uani 1 d . . .
O6 O 0.0392(4) -0.0140(3) 0.2141(2) 0.0941(12) Uani 1 d . . .
O7 O -0.0222(4) 0.2330(3) 0.0775(2) 0.0943(12) Uani 1 d . . .
O8 O 0.1567(4) 0.0220(3) -0.0116(2) 0.1008(13) Uani 1 d . . .
H26 H 0.378(4) 0.366(3) 0.121(3) 0.058(12) Uiso 1 d . . .
H22 H 0.395(4) 0.138(3) 0.001(3) 0.074(15) Uiso 1 d . . .
H23 H 0.437(5) 0.215(4) -0.099(3) 0.097(18) Uiso 1 d . . .
H24 H 0.458(6) 0.366(4) -0.088(4) 0.10(2) Uiso 1 d . . .
H25 H 0.418(4) 0.440(3) 0.017(3) 0.076(15) Uiso 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 1.982(5) . ?
Mo1 C1 1.997(5) . ?
Mo1 C19 2.234(3) . ?
Mo1 C20 2.283(4) . ?
Mo1 C9 2.330(4) . ?
Mo1 C10 2.333(5) . ?
Mo1 C13 2.347(4) . ?
Mo1 C11 2.350(4) . ?
Mo1 C12 2.360(5) . ?
Mo1 Fe2 2.7257(6) . ?
Mo1 Fe1 2.8966(6) . ?
Fe1 C4 1.758(5) . ?
Fe1 C3 1.778(5) . ?
Fe1 C5 1.795(5) . ?
Fe1 C19 1.802(4) . ?
Fe1 Fe2 2.6337(7) . ?
Fe2 C6 1.787(4) . ?
Fe2 C7 1.789(5) . ?
Fe2 C8 1.800(5) . ?
Fe2 C19 2.049(4) . ?
Fe2 C20 2.105(4) . ?
C9 C10 1.371(8) . ?
C9 C13 1.414(8) . ?
C9 C14 1.520(9) . ?
C10 C11 1.384(8) . ?
C10 C15 1.512(8) . ?
C11 C12 1.406(7) . ?
C11 C16 1.524(7) . ?
C12 C13 1.431(8) . ?
C12 C17 1.503(8) . ?
C13 C18 1.508(7) . ?
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 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.315(5) . ?
C20 C21 1.462(5) . ?
C21 C22 1.387(6) . ?
C21 C26 1.385(6) . ?
C22 C23 1.376(7) . ?
C22 H22 0.90(5) . ?
C23 C24 1.353(8) . ?
C23 H23 0.89(6) . ?
C24 C25 1.376(8) . ?
C24 H24 0.84(6) . ?
C25 C26 1.384(6) . ?
C25 H25 0.91(5) . ?
C26 H26 0.94(4) . ?
C1 O1 1.148(5) . ?
C2 O2 1.152(5) . ?
C3 O3 1.140(6) . ?
C4 O4 1.156(5) . ?
C5 O5 1.140(5) . ?
C6 O6 1.146(5) . ?
C7 O7 1.144(5) . ?
C8 O8 1.140(5) . ?
