#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062986.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_4062986
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049811s
_journal_year                    2004
_chemical_formula_sum            'C16 H13 Cl2 Mn Mo O5 S2'
_chemical_formula_weight         571.16
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.845(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3204(10)
_cell_length_b                   10.2443(7)
_cell_length_c                   14.1102(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2065.3(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.837
_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      'C 2/m'
_cod_database_code               4062986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.19645(3) 0.5000 0.18383(3) 0.04057(16) Uani 1 2 d S . .
Mn1 Mn 0.32928(6) 0.5000 0.33602(6) 0.0397(2) Uani 1 2 d S . .
S1 S 0.20572(7) 0.35595(9) 0.32395(7) 0.0424(2) Uani 1 1 d . . .
O10 O 0.4699(3) 0.2993(4) 0.3059(3) 0.0889(12) Uani 1 1 d . . .
O11 O 0.3846(4) 0.5000 0.5403(3) 0.0897(18) Uani 1 2 d S . .
O20 O 0.3427(3) 0.3026(4) 0.1110(3) 0.0918(13) Uani 1 1 d . . .
C1 C 0.0410(3) 0.4330(5) 0.1524(4) 0.0744(16) Uani 1 1 d . . .
H1 H 0.0104 0.3797 0.1937 0.089 Uiso 1 1 calc R . .
C2 C 0.0950(4) 0.3910(6) 0.0797(4) 0.0877(19) Uani 1 1 d . . .
H2 H 0.1075 0.3048 0.0643 0.105 Uiso 1 1 calc R . .
C3 C 0.1264(6) 0.5000 0.0347(5) 0.096(3) Uani 1 2 d S . .
H3 H 0.1628 0.5000 -0.0174 0.115 Uiso 1 2 calc SR . .
C10 C 0.4143(3) 0.3765(5) 0.3173(3) 0.0565(11) Uani 1 1 d . . .
C11 C 0.3604(4) 0.5000 0.4613(5) 0.0580(16) Uani 1 2 d S . .
C20 C 0.2916(4) 0.3732(5) 0.1420(3) 0.0609(12) Uani 1 1 d . . .
C50 C 0.1169(3) 0.4256(4) 0.3976(3) 0.0455(9) Uani 1 1 d . . .
H50 H 0.0549 0.3943 0.3741 0.055 Uiso 1 1 calc R . .
C51 C 0.1350(4) 0.3853(6) 0.5005(3) 0.0772(16) Uani 1 1 d . . .
H51A H 0.1388 0.3005 0.5239 0.093 Uiso 0.50 1 d PR . .
H51B H 0.0832 0.3349 0.5209 0.093 Uiso 0.50 1 d PR . .
H51C H 0.1917 0.3344 0.5084 0.093 Uiso 0.50 1 d PR . .
C52 C 0.1445(6) 0.5000 0.5533(5) 0.089(3) Uani 1 2 d S . .
H52 H 0.1563 0.5000 0.6189 0.107 Uiso 1 2 calc SR . .
C90 C 0.3517(7) 0.5000 0.7820(7) 0.101(3) Uani 1 2 d S . .
H90A H 0.3628 0.5765 0.7438 0.122 Uiso 0.50 1 calc PR . .
H90B H 0.3628 0.4235 0.7438 0.122 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.4308(3) 0.5000 0.8807(3) 0.1552(13) Uani 1 2 d S . .
Cl2 Cl 0.2392(3) 0.5000 0.8091(2) 0.1664(16) Uani 1 2 d S . .
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 2.000(5) 6_565 ?
Mo1 C20 2.000(5) . ?
Mo1 C3 2.270(7) . ?
Mo1 C2 2.287(5) . ?
Mo1 C2 2.287(5) 6_565 ?
Mo1 C1 2.343(5) . ?
Mo1 C1 2.343(5) 6_565 ?
Mo1 S1 2.4635(10) 6_565 ?
Mo1 S1 2.4635(10) . ?
Mo1 Mn1 2.7716(9) . ?
Mn1 C10 1.788(5) 6_565 ?
Mn1 C10 1.788(5) . ?
Mn1 C11 1.794(6) . ?
Mn1 S1 2.3015(12) . ?
Mn1 S1 2.3015(12) 6_565 ?
S1 C50 1.839(4) . ?
O10 C10 1.141(5) . ?
O11 C11 1.144(7) . ?
O20 C20 1.137(5) . ?
C1 C1 1.372(11) 6_565 ?
C1 C2 1.393(8) . ?
C2 C3 1.375(8) . ?
C3 C2 1.375(8) 6_565 ?
C50 C51 1.514(6) . ?
C50 C50 1.524(8) 6_565 ?
C51 C52 1.393(6) . ?
C52 C51 1.393(6) 6_565 ?
C90 Cl2 1.680(11) . ?
C90 Cl1 1.736(11) . ?
