#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/06/8100628.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_8100628
loop_
_publ_author_name
'Walters, M. A.'
'Sireci, A.'
'Incarvito, Ch. D.'
'Rheingold, A. L.'
_publ_section_title
;
Crystal structure of bis(acetonitrile)bis[μ-(benzylthiolato)]
hexacarbonyl-di(molybdenum), [Mo(CO)₃(SCH₂C₆H₅)(CH₃CN)]₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              271
_journal_page_last               272
_journal_volume                  217
_journal_year                    2002
_chemical_formula_structural     '[Mo(CO)3 (SCH2 PH)(CH3 CN)]2'
_chemical_formula_sum            'C24 H20 Mo2 N2 O6 S2'
_chemical_formula_weight         688.42
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.1037(15)
_cell_length_b                   12.4238(16)
_cell_length_c                   19.332(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2666.8(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.715
_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               8100628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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 0.02624(5) 0.58598(3) 0.44899(2) 0.0170(2) Uani 1 8 d . . .
S1 S 0.00832(14) 0.39165(10) 0.42581(8) 0.0184(3) Uani 1 8 d . . .
O1 O 0.3025(5) 0.5788(3) 0.4757(3) 0.0350(11) Uani 1 8 d . . .
O2 O 0.1023(5) 0.6130(3) 0.2922(2) 0.0408(13) Uani 1 8 d . . .
O3 O 0.0368(5) 0.8402(4) 0.4523(2) 0.0414(14) Uani 1 8 d . . .
N1 N -0.1704(5) 0.5891(3) 0.4236(3) 0.0221(12) Uani 1 8 d . . .
C1 C 0.1577(6) 0.3313(4) 0.4094(3) 0.0228(14) Uani 1 8 d . . .
H1A H 0.2190 0.3687 0.4378 0.027 Uiso 1 8 calc R . .
H1B H 0.1565 0.2546 0.4233 0.027 Uiso 1 8 calc R . .
C2 C 0.1912(6) 0.3397(4) 0.3342(3) 0.0233(14) Uani 1 8 d . . .
C3 C 0.2868(7) 0.4021(4) 0.3133(3) 0.0330(17) Uani 1 8 d . . .
H3A H 0.3314 0.4422 0.3464 0.040 Uiso 1 8 calc R . .
C4 C 0.3180(7) 0.4067(5) 0.2440(4) 0.0402(18) Uani 1 8 d . . .
H4A H 0.3848 0.4494 0.2303 0.048 Uiso 1 8 calc R . .
C5 C 0.2550(7) 0.3512(5) 0.1953(4) 0.0396(19) Uani 1 8 d . . .
H5A H 0.2782 0.3541 0.1480 0.047 Uiso 1 8 calc R . .
C6 C 0.1573(7) 0.2910(6) 0.2155(4) 0.0443(19) Uani 1 8 d . . .
H6A H 0.1115 0.2536 0.1816 0.053 Uiso 1 8 calc R . .
C7 C 0.1250(7) 0.2841(5) 0.2839(3) 0.0354(17) Uani 1 8 d . . .
H7A H 0.0577 0.2416 0.2972 0.042 Uiso 1 8 calc R . .
C8 C 0.1984(7) 0.5814(4) 0.4676(3) 0.0226(14) Uani 1 8 d . . .
C9 C 0.0727(7) 0.6016(4) 0.3480(3) 0.0283(15) Uani 1 8 d . . .
C10 C 0.0287(6) 0.7486(5) 0.4501(3) 0.0279(15) Uani 1 8 d . . .
C11 C -0.2678(7) 0.5883(4) 0.4077(3) 0.0269(15) Uani 1 8 d . . .
C12 C -0.3936(7) 0.5851(5) 0.3873(4) 0.0392(18) Uani 1 8 d . . .
H12A H -0.4016 0.5442 0.3442 0.059 Uiso 1 8 calc R . .
H12B H -0.4230 0.6586 0.3802 0.059 Uiso 1 8 calc R . .
H12C H -0.4410 0.5504 0.4238 0.059 Uiso 1 8 calc R . .
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 C8 1.947(7) . ?
Mo1 C10 2.021(6) . ?
Mo1 C9 2.030(7) . ?
Mo1 N1 2.238(6) . ?
Mo1 S1 2.4635(14) . ?
Mo1 S1 2.4663(16) 5_566 ?
Mo1 Mo1 2.9654(9) 5_566 ?
S1 C1 1.847(6) . ?
S1 Mo1 2.4663(16) 5_566 ?
O1 C8 1.166(8) . ?
O2 C9 1.136(7) . ?
O3 C10 1.142(7) . ?
N1 C11 1.124(9) . ?
C1 C2 1.504(8) . ?
C2 C3 1.375(9) . ?
C2 C7 1.401(8) . ?
C3 C4 1.384(10) . ?
C4 C5 1.361(10) . ?
C5 C6 1.374(9) . ?
C6 C7 1.375(9) . ?
C11 C12 1.452(10) . ?
