#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062984.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_4062984
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049811s
_journal_year                    2004
_chemical_formula_sum            'C22 H13 Mn Mo O5 S2'
_chemical_formula_weight         572.32
_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                100.3630(10)
_cell_angle_beta                 108.1470(10)
_cell_angle_gamma                96.4470(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1489(4)
_cell_length_b                   10.2783(5)
_cell_length_c                   12.1729(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1052.51(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.806
_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               4062984
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
Mo1 Mo 0.61860(2) 0.760771(17) 0.880951(14) 0.03614(6) Uani 1 1 d . . .
Mn1 Mn 0.33759(4) 0.62025(3) 0.71725(3) 0.04190(9) Uani 1 1 d . . .
S1 S 0.41093(6) 0.85016(5) 0.74889(5) 0.03786(11) Uani 1 1 d . . .
S2 S 0.57013(6) 0.63046(5) 0.67836(4) 0.03811(11) Uani 1 1 d . . .
O10 O 0.2950(3) 0.3347(2) 0.7253(2) 0.0839(7) Uani 1 1 d . . .
O11 O 0.0814(3) 0.6357(3) 0.8132(3) 0.0979(8) Uani 1 1 d . . .
O12 O 0.1311(3) 0.5782(2) 0.47112(19) 0.0743(6) Uani 1 1 d . . .
O20 O 0.3944(3) 0.7921(2) 1.02936(19) 0.0700(6) Uani 1 1 d . . .
O21 O 0.6182(3) 0.4740(2) 0.9322(2) 0.0822(7) Uani 1 1 d . . .
C1 C 0.7963(3) 0.9645(3) 0.9274(2) 0.0499(5) Uani 1 1 d . . .
C2 C 0.8692(3) 0.8609(3) 0.8904(2) 0.0502(5) Uani 1 1 d . . .
C3 C 0.8834(3) 0.7744(3) 0.9697(2) 0.0539(6) Uani 1 1 d . . .
C4 C 0.8198(3) 0.8266(3) 1.0568(2) 0.0571(6) Uani 1 1 d . . .
C5 C 0.7654(3) 0.9442(3) 1.0297(2) 0.0531(6) Uani 1 1 d . . .
C10 C 0.3156(3) 0.4455(3) 0.7210(3) 0.0554(6) Uani 1 1 d . . .
C11 C 0.1818(3) 0.6327(3) 0.7772(3) 0.0614(7) Uani 1 1 d . . .
C12 C 0.2098(3) 0.5923(2) 0.5669(2) 0.0521(6) Uani 1 1 d . . .
C20 C 0.4694(3) 0.7759(2) 0.9711(2) 0.0500(5) Uani 1 1 d . . .
C21 C 0.6088(3) 0.5752(3) 0.9081(2) 0.0555(6) Uani 1 1 d . . .
C30 C 0.4710(2) 0.8688(2) 0.62061(18) 0.0379(4) Uani 1 1 d . . .
C31 C 0.5576(2) 0.7548(2) 0.58544(18) 0.0375(4) Uani 1 1 d . . .
C32 C 0.7166(2) 0.8263(2) 0.59644(17) 0.0393(4) Uani 1 1 d . . .
C33 C 0.8451(3) 0.7812(3) 0.5814(2) 0.0482(5) Uani 1 1 d . . .
C34 C 0.9812(3) 0.8758(3) 0.6041(2) 0.0555(6) Uani 1 1 d . . .
C35 C 0.9897(3) 1.0107(3) 0.6403(2) 0.0542(6) Uani 1 1 d . . .
C36 C 0.8589(3) 1.0616(2) 0.65679(19) 0.0453(5) Uani 1 1 d . . .
C37 C 0.7238(2) 0.9654(2) 0.63359(17) 0.0379(4) Uani 1 1 d . . .
C38 C 0.5858(3) 0.9972(2) 0.64762(17) 0.0392(4) Uani 1 1 d . . .
C39 C 0.5768(3) 1.1293(2) 0.6850(2) 0.0482(5) Uani 1 1 d . . .
C40 C 0.7101(4) 1.2282(3) 0.7073(2) 0.0573(6) Uani 1 1 d . . .
C41 C 0.8456(3) 1.1967(3) 0.6942(2) 0.0553(6) Uani 1 1 d . . .
H1 H 0.770(3) 1.031(3) 0.892(3) 0.064(9) Uiso 1 1 d . . .
H2 H 0.901(4) 0.846(3) 0.825(3) 0.089(11) Uiso 1 1 d . . .
H3 H 0.924(3) 0.705(3) 0.969(2) 0.058(8) Uiso 1 1 d . . .
H4 H 0.807(3) 0.783(3) 1.118(3) 0.062(8) Uiso 1 1 d . . .
H5 H 0.719(4) 0.997(3) 1.072(3) 0.079(10) Uiso 1 1 d . . .
H30 H 0.383(3) 0.864(2) 0.557(2) 0.031(5) Uiso 1 1 d . . .
H31 H 0.504(2) 0.701(2) 0.512(2) 0.032(5) Uiso 1 1 d . . .
H33 H 0.843(3) 0.695(3) 0.562(3) 0.062(8) Uiso 1 1 d . . .
H34 H 1.058(3) 0.845(3) 0.592(3) 0.060(8) Uiso 1 1 d . . .
H35 H 1.088(3) 1.072(3) 0.654(3) 0.064(8) Uiso 1 1 d . . .
H39 H 0.488(3) 1.150(3) 0.696(2) 0.057(8) Uiso 1 1 d . . .
H40 H 0.705(4) 1.320(3) 0.733(3) 0.074(9) Uiso 1 1 d . . .
H41 H 0.929(3) 1.268(3) 0.707(2) 0.056(7) 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 C21 1.990(3) . ?
Mo1 C20 2.003(2) . ?
Mo1 C4 2.274(2) . ?
Mo1 C3 2.301(3) . ?
Mo1 C5 2.307(2) . ?
Mo1 C1 2.363(3) . ?
Mo1 C2 2.365(2) . ?
Mo1 S1 2.4615(5) . ?
Mo1 S2 2.4636(5) . ?
Mo1 Mn1 2.7579(4) . ?
Mn1 C12 1.790(3) . ?
Mn1 C10 1.796(3) . ?
Mn1 C11 1.799(3) . ?
Mn1 S1 2.3105(6) . ?
Mn1 S2 2.3144(6) . ?
S1 C30 1.843(2) . ?
S2 C31 1.844(2) . ?
O10 C10 1.146(3) . ?
O11 C11 1.136(3) . ?
O12 C12 1.136(3) . ?
O20 C20 1.134(3) . ?
O21 C21 1.135(3) . ?
C1 C2 1.399(4) . ?
C1 C5 1.404(4) . ?
C2 C3 1.413(4) . ?
C3 C4 1.415(4) . ?
C4 C5 1.412(4) . ?
C30 C38 1.507(3) . ?
C30 C31 1.556(3) . ?
C31 C32 1.509(3) . ?
C32 C33 1.363(3) . ?
C32 C37 1.407(3) . ?
C33 C34 1.411(4) . ?
C34 C35 1.363(4) . ?
C35 C36 1.414(4) . ?
C36 C37 1.411(3) . ?
C36 C41 1.413(4) . ?
C37 C38 1.392(3) . ?
C38 C39 1.372(3) . ?
C39 C40 1.418(4) . ?
C40 C41 1.364(4) . ?
