#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:37:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178525 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/29/4062985.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_4062985
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049811s
_journal_year                    2004
_chemical_formula_sum            'C14 H11 Mn Mo O5 S2'
_chemical_formula_weight         474.23
_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                90.00
_cell_angle_beta                 97.6020(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5819(6)
_cell_length_b                   11.7131(8)
_cell_length_c                   15.1648(10)
_cell_measurement_temperature    296(2)
_cell_volume                     1687.04(19)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.867
_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               4062985
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.71118(2) 0.309468(17) 0.075797(14) 0.03705(8) Uani 1 1 d . . .
Mn1 Mn 0.47275(4) 0.22044(3) 0.13570(3) 0.04027(11) Uani 1 1 d . . .
S1 S 0.68596(8) 0.23542(6) 0.22490(4) 0.04390(16) Uani 1 1 d . . .
S2 S 0.51344(7) 0.41269(5) 0.12543(4) 0.03927(15) Uani 1 1 d . . .
O10 O 0.2315(2) 0.2298(2) -0.00546(15) 0.0692(6) Uani 1 1 d . . .
O11 O 0.4806(3) -0.03085(19) 0.1304(2) 0.0956(10) Uani 1 1 d . . .
O12 O 0.2863(4) 0.2169(3) 0.2735(2) 0.1180(13) Uani 1 1 d . . .
O20 O 0.7444(3) 0.04743(18) 0.03892(16) 0.0773(7) Uani 1 1 d . . .
O21 O 0.5025(3) 0.29422(18) -0.10222(14) 0.0631(6) Uani 1 1 d . . .
C1 C 0.9193(4) 0.4015(4) 0.1386(3) 0.0814(12) Uani 1 1 d . . .
C2 C 0.8394(4) 0.4819(4) 0.0877(3) 0.0806(13) Uani 1 1 d . . .
C3 C 0.8214(4) 0.4454(3) -0.0004(3) 0.0701(10) Uani 1 1 d . . .
C4 C 0.8938(4) 0.3415(3) -0.0035(3) 0.0670(9) Uani 1 1 d . . .
C5 C 0.9517(4) 0.3144(4) 0.0819(3) 0.0758(12) Uani 1 1 d . . .
C10 C 0.3268(3) 0.2255(2) 0.04842(19) 0.0463(6) Uani 1 1 d . . .
C11 C 0.4783(4) 0.0674(3) 0.1316(2) 0.0610(8) Uani 1 1 d . . .
C12 C 0.3597(4) 0.2192(3) 0.2197(2) 0.0698(10) Uani 1 1 d . . .
C20 C 0.7264(3) 0.1415(2) 0.05431(19) 0.0535(7) Uani 1 1 d . . .
C21 C 0.5733(3) 0.2986(2) -0.03598(19) 0.0451(6) Uani 1 1 d . . .
C30 C 0.6645(4) 0.3623(3) 0.2917(2) 0.0526(7) Uani 1 1 d . . .
C31 C 0.5845(3) 0.4580(2) 0.24062(18) 0.0465(6) Uani 1 1 d . . .
C32 C 0.4640(4) 0.5075(3) 0.2812(2) 0.0688(9) Uani 1 1 d . . .
C33 C 0.4244(5) 0.4853(5) 0.3574(3) 0.0877(13) Uani 1 1 d . . .
H1 H 0.947(4) 0.399(3) 0.200(3) 0.088(13) Uiso 1 1 d . . .
H2 H 0.801(4) 0.545(4) 0.110(3) 0.102(14) Uiso 1 1 d . . .
H3 H 0.769(4) 0.481(3) -0.047(3) 0.079(12) Uiso 1 1 d . . .
H4 H 0.892(4) 0.301(3) -0.053(2) 0.057(10) Uiso 1 1 d . . .
H5 H 0.995(5) 0.264(4) 0.099(3) 0.089(16) Uiso 1 1 d . . .
H30 H 0.614(4) 0.345(3) 0.343(3) 0.082(12) Uiso 1 1 d . . .
H31 H 0.757(3) 0.386(3) 0.316(2) 0.058(9) Uiso 1 1 d . . .
H32 H 0.641(3) 0.521(3) 0.226(2) 0.064(10) Uiso 1 1 d . . .
H33 H 0.416(5) 0.564(4) 0.241(3) 0.135(18) Uiso 1 1 d . . .
H34 H 0.470(5) 0.418(4) 0.390(3) 0.127(19) Uiso 1 1 d . . .
H35 H 0.353(6) 0.527(5) 0.375(4) 0.16(2) 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 2.003(3) . ?
Mo1 C21 2.010(3) . ?
Mo1 C4 2.282(3) . ?
Mo1 C5 2.295(4) . ?
Mo1 C3 2.304(3) . ?
Mo1 C1 2.354(4) . ?
Mo1 C2 2.358(3) . ?
Mo1 S2 2.4486(7) . ?
Mo1 S1 2.4633(7) . ?
Mo1 Mn1 2.7715(5) . ?
Mn1 C12 1.778(4) . ?
Mn1 C11 1.795(3) . ?
Mn1 C10 1.795(3) . ?
Mn1 S2 2.2942(7) . ?
Mn1 S1 2.3028(8) . ?
S1 C30 1.826(3) . ?
S2 C31 1.866(3) . ?
O10 C10 1.143(3) . ?
O11 C11 1.151(4) . ?
O12 C12 1.146(4) . ?
O20 C20 1.144(3) . ?
O21 C21 1.136(3) . ?
C1 C2 1.383(6) . ?
C1 C5 1.395(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.404(5) . ?
C4 C5 1.377(6) . ?
C30 C31 1.512(4) . ?
C31 C32 1.495(4) . ?
C32 C33 1.291(6) . ?
