#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062988.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_4062988
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049811s
_journal_year                    2004
_chemical_formula_sum            'C10 H5 Mn Mo O5 S4'
_chemical_formula_weight         484.26
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7275(10)
_cell_length_b                   11.6741(9)
_cell_length_c                   9.1015(7)
_cell_measurement_temperature    296(2)
_cell_volume                     1564.8(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    4.111
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4062988
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
Mo1 Mo 0.39395(2) 0.2500 0.65616(5) 0.04401(16) Uani 1 2 d S . .
Mn1 Mn 0.27436(5) 0.2500 0.42006(8) 0.0541(2) Uani 1 2 d S . .
S1 S 0.38963(6) 0.12100(10) 0.44440(14) 0.0681(3) Uani 1 1 d . . .
S2 S 0.49698(10) 0.16433(19) 0.3066(2) 0.1223(7) Uani 1 1 d . . .
O10 O 0.1363(2) 0.0715(3) 0.4671(4) 0.0842(10) Uani 1 1 d . . .
O11 O 0.2494(4) 0.2500 0.1000(7) 0.160(4) Uani 1 2 d S . .
O20 O 0.2465(2) 0.0760(4) 0.7646(5) 0.1108(15) Uani 1 1 d . . .
C1 C 0.4541(6) 0.2500 0.8843(10) 0.141(7) Uani 1 2 d S . .
C2 C 0.4891(4) 0.1552(7) 0.8127(9) 0.108(3) Uani 1 1 d . . .
C3 C 0.5430(3) 0.1918(5) 0.7021(7) 0.0791(14) Uani 1 1 d . . .
C10 C 0.1902(3) 0.1408(4) 0.4481(4) 0.0619(10) Uani 1 1 d . . .
C11 C 0.2592(5) 0.2500 0.2254(8) 0.100(3) Uani 1 2 d S . .
C20 C 0.2986(3) 0.1380(4) 0.7190(5) 0.0686(11) Uani 1 1 d . . .
H1 H 0.428(6) 0.2500 0.934(11) 0.10(3) Uiso 1 2 d S . .
H2 H 0.479(4) 0.088(5) 0.820(6) 0.089(19) Uiso 1 1 d . . .
H3 H 0.575(4) 0.153(5) 0.634(6) 0.083(16) Uiso 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
Mo1 C20 2.002(4) 7_565 ?
Mo1 C20 2.002(4) . ?
Mo1 C1 2.257(9) . ?
Mo1 C2 2.285(5) 7_565 ?
Mo1 C2 2.285(5) . ?
Mo1 C3 2.335(4) 7_565 ?
Mo1 C3 2.335(4) . ?
Mo1 S1 2.4467(11) . ?
Mo1 S1 2.4467(11) 7_565 ?
Mo1 Mn1 2.7784(9) . ?
Mn1 C11 1.786(7) . ?
Mn1 C10 1.797(4) 7_565 ?
Mn1 C10 1.797(4) . ?
Mn1 S1 2.2801(12) 7_565 ?
Mn1 S1 2.2801(12) . ?
S1 S2 2.0804(19) . ?
S2 S2 2.000(4) 7_565 ?
O10 C10 1.147(5) . ?
O11 C11 1.151(9) . ?
O20 C20 1.134(5) . ?
C1 C2 1.384(10) 7_565 ?
C1 C2 1.384(10) . ?
C2 C3 1.351(9) . ?
C3 C3 1.359(11) 7_565 ?
