#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062983.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_4062983
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049811s
_journal_year                    2004
_chemical_formula_sum            'C15 H15 Cl2 Mn Mo O5 S2'
_chemical_formula_weight         561.17
_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                 93.6180(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1188(8)
_cell_length_b                   10.4957(6)
_cell_length_c                   13.9087(8)
_cell_measurement_temperature    296(2)
_cell_volume                     2057.0(2)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.812
_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               4062983
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 0.296787(13) 0.0000 0.319183(12) 0.03085(7) Uani 1 2 d S . .
Mn1 Mn 0.16109(2) 0.0000 0.16642(2) 0.02741(8) Uani 1 2 d S . .
S1 S 0.28700(3) 0.13971(3) 0.17715(3) 0.02990(9) Uani 1 1 d . . .
O10 O 0.01796(12) 0.19679(17) 0.19625(13) 0.0655(4) Uani 1 1 d . . .
O11 O 0.10973(16) 0.0000 -0.04072(14) 0.0587(5) Uani 1 2 d S . .
O20 O 0.14893(14) 0.1948(2) 0.39226(13) 0.0794(6) Uani 1 1 d . . .
C1 C 0.45527(14) 0.0664(2) 0.34912(16) 0.0547(5) Uani 1 1 d . . .
C2 C 0.40096(19) 0.1072(3) 0.42391(19) 0.0689(7) Uani 1 1 d . . .
C3 C 0.3678(3) 0.0000 0.4704(2) 0.0770(13) Uani 1 2 d S . .
C10 C 0.07487(12) 0.12117(17) 0.18538(13) 0.0397(3) Uani 1 1 d . . .
C11 C 0.13085(16) 0.0000 0.03993(17) 0.0367(5) Uani 1 2 d S . .
C20 C 0.20069(15) 0.1245(2) 0.36152(14) 0.0505(5) Uani 1 1 d . . .
C30 C 0.36084(19) 0.1371(2) 0.00100(16) 0.0546(5) Uani 1 1 d . . .
C31 C 0.37550(11) 0.07296(15) 0.09900(11) 0.0329(3) Uani 1 1 d . . .
C50 C 0.3225(4) 0.5000 0.2623(3) 0.0892(13) Uani 1 2 d S . .
H50A H 0.3421 0.5747 0.2276 0.107 Uiso 0.50 1 calc PR . .
H50B H 0.3421 0.4253 0.2276 0.107 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.20012(12) 0.5000 0.26489(11) 0.1264(6) Uani 1 2 d S . .
Cl2 Cl 0.37900(16) 0.5000 0.37734(12) 0.1386(6) Uani 1 2 d S . .
H1 H 0.485(2) 0.120(3) 0.310(2) 0.086(10) Uiso 1 1 d . . .
H2 H 0.389(2) 0.190(3) 0.440(2) 0.080(9) Uiso 1 1 d . . .
H3 H 0.329(4) 0.0000 0.525(4) 0.100(15) Uiso 1 2 d S . .
H28 H 0.4108(19) 0.116(3) -0.0441(19) 0.068(7) Uiso 1 1 d . . .
H29 H 0.2985(19) 0.118(2) -0.0315(19) 0.062(7) Uiso 1 1 d . . .
H30 H 0.3653(19) 0.225(3) 0.0114(19) 0.073(8) Uiso 1 1 d . . .
H31 H 0.4348(14) 0.1019(19) 0.1310(14) 0.038(5) 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 1.999(2) 6 ?
Mo1 C20 1.999(2) . ?
Mo1 C3 2.272(3) . ?
Mo1 C2 2.298(2) . ?
Mo1 C2 2.298(2) 6 ?
Mo1 C1 2.3555(19) . ?
Mo1 C1 2.3555(19) 6 ?
Mo1 S1 2.4571(4) 6 ?
Mo1 S1 2.4571(4) . ?
Mo1 Mn1 2.7697(4) . ?
Mn1 C11 1.784(2) . ?
Mn1 C10 1.7915(18) 6 ?
Mn1 C10 1.7915(18) . ?
Mn1 S1 2.3020(4) . ?
Mn1 S1 2.3020(4) 6 ?
S1 C31 1.8453(16) . ?
O10 C10 1.146(2) . ?
O11 C11 1.142(3) . ?
O20 C20 1.141(3) . ?
C1 C1 1.394(5) 6 ?
C1 C2 1.398(4) . ?
C2 C3 1.393(4) . ?
C3 C2 1.393(4) 6 ?
C30 C31 1.523(3) . ?
C31 C31 1.532(3) 6 ?
C50 Cl1 1.730(5) . ?
C50 Cl2 1.743(5) . ?
