#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005332.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_2005332
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2157
_journal_page_last  2159
_publ_section_title
;
Tris(N,N-diethyldithiocarbamato-S,S')(thionitrosyl-N)molybdenum(III),
[Mo(\h^2^-S~2~CNEt~2~)~3~(NS)]
;
_chemical_formula_iupac  '[Mo (C5 H10 N1 S2)3 (N S)]'
_chemical_formula_sum  'C15 H30 Mo N4 S7'
_chemical_formula_weight  586.79
_symmetry_cell_setting  monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a  9.686(3)
_cell_length_b  17.512(4)
_cell_length_c  15.470(5)
_cell_angle_alpha  90.00
_cell_angle_beta  96.35(2)
_cell_angle_gamma  90.00
_cell_volume  2608.0(12)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.494
_cell_measurement_temperature  293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Mo(1) 1 0.80339(4) 0.08735(2) 0.78350(2) 0.04920(13)
 S(1) 1 0.69624(13) -0.01498(7) 0.67330(8) 0.0581(3)
 S(2) 1 0.82794(13) 0.12681(7) 0.63188(8) 0.0576(3)
 S(3) 1 1.03111(12) 0.02744(7) 0.75338(8) 0.0598(3)
 S(4) 1 0.88101(13) -0.01402(7) 0.89206(7) 0.0612(3)
 S(5) 1 0.62514(14) 0.07494(9) 0.88920(9) 0.0710(4)
 S(6) 1 0.58578(13) 0.16167(8) 0.73554(8) 0.0670(3)
 S(7) 1 0.96146(14) 0.24365(7) 0.86763(9) 0.0665(3)
 N(1) 1 0.7292(4) 0.0278(2) 0.5100(2) 0.0554(9)
 N(2) 1 1.1049(4) -0.0924(2) 0.8574(2) 0.0637(10)
 N(3) 1 0.3874(4) 0.1504(3) 0.8441(3) 0.0730(12)
 N(4) 1 0.8881(4) 0.1682(2) 0.8324(2) 0.0501(9)
 C(1) 1 0.7468(4) 0.0430(3) 0.5943(3) 0.0514(10)
 C(2) 1 0.6710(6) -0.0451(3) 0.4768(3) 0.0725(14)
 H(2A) 1 0.6180(6) -0.0373(3) 0.4213(3) 0.080
 H(2B) 1 0.6098(6) -0.0647(3) 0.5163(3) 0.080
 C(3) 1 0.7823(8) -0.1024(4) 0.4668(4) 0.104(2)
 H(3A) 1 0.7429(8) -0.1500(4) 0.4453(4) 0.080
 H(3B) 1 0.8427(8) -0.0829(4) 0.4268(4) 0.080
 H(3C) 1 0.8344(8) -0.1105(4) 0.5225(4) 0.080
 C(4) 1 0.7700(5) 0.0827(3) 0.4456(3) 0.0639(13)
 H(4A) 1 0.7955(5) 0.0555(3) 0.3958(3) 0.080
 H(4B) 1 0.8495(5) 0.1109(3) 0.4704(3) 0.080
 C(5) 1 0.6548(6) 0.1367(3) 0.4163(4) 0.083(2)
 H(5A) 1 0.6838(6) 0.1720(3) 0.3744(4) 0.080
 H(5B) 1 0.5758(6) 0.1084(3) 0.3907(4) 0.080
 H(5C) 1 0.6303(6) 0.1643(3) 0.4660(4) 0.080
 C(6) 1 1.0205(5) -0.0347(3) 0.8377(3) 0.0553(11)
 C(7) 1 1.2142(6) -0.1127(4) 0.8029(4) 0.080(2)
 H(7A) 1 1.1908(6) -0.0925(4) 0.7455(4) 0.080
 H(7B) 1 1.2184(6) -0.1674(4) 0.7986(4) 0.080
 C(8) 0.65 1.3437(16) -0.0741(8) 0.8287(11) 0.100(4)
 H(8A) 0.65 1.4109(16) -0.0906(8) 0.7915(11) 0.080
 H(8B) 0.65 1.3129(16) -0.0235(8) 0.8125(11) 0.080
 H(8C) 0.65 1.3852(16) -0.0740(8) 0.8880(11) 0.080
 C(8A) 0.35 1.356(4) -0.1165(16) 0.851(2) 0.114(11)
 H(8AD) 0.35 1.3986(35) -0.1515(16) 0.8938(23) 0.080
 H(8AA) 0.35 1.4120(35) -0.1118(16) 0.8043(23) 0.080
 H(8AB) 0.35 1.3462(35) -0.0675(16) 0.8776(23) 0.080
 C(9) 1 1.0784(6) -0.1468(3) 0.9256(3) 0.0712(14)
 H(9A) 1 1.0427(6) -0.1202(3) 0.9727(3) 0.080
 H(9B) 1 1.1641(6) -0.1709(3) 0.9479(3) 0.080
 C(10) 1 0.9760(7) -0.2076(3) 0.8916(4) 0.089(2)
 H(10A) 1 0.9600(7) -0.2429(3) 0.9369(4) 0.080
 H(10B) 1 0.8901(7) -0.1834(3) 0.8700(4) 0.080
 H(10C) 1 1.0125(7) -0.2345(3) 0.8450(4) 0.080
 C(11) 1 0.5140(5) 0.1319(3) 0.8256(3) 0.0644(13)
 C(12) 1 0.2970(6) 0.1991(3) 0.7830(4) 0.082(2)
 H(12A) 1 0.2013(6) 0.1877(3) 0.7881(4) 0.080
 H(12B) 1 0.3150(6) 0.1874(3) 0.7247(4) 0.080
 C(13) 1 0.3225(7) 0.2819(4) 0.7992(5) 0.101(2)
 H(13A) 1 0.2633(7) 0.3118(4) 0.7583(5) 0.080
 H(13B) 1 0.3032(7) 0.2938(4) 0.8572(5) 0.080
 H(13C) 1 0.4179(7) 0.2935(4) 0.7932(5) 0.080
 C(14) 1 0.3356(6) 0.1246(4) 0.9248(4) 0.097(2)
 H(14A) 1 0.3816(6) 0.0776(4) 0.9422(4) 0.080
 H(14B) 1 0.2377(6) 0.1145(4) 0.9144(4) 0.080
 C(15) 1 0.3617(9) 0.1800(5) 0.9965(5) 0.127(3)
 H(15A) 1 0.3280(9) 0.1607(5) 1.0483(5) 0.080
 H(15B) 1 0.4597(9) 0.1895(5) 1.0075(5) 0.080
 H(15C) 1 0.3145(9) 0.2268(5) 0.9795(5) 0.080
_cod_database_code 2005332