#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2004846.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_2004846
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year       1996
_journal_page_first     1098
_journal_page_last     1101
_publ_section_title
;
[(\h^5^-C~5~Me~5~)~2~Mo~2~(\m~2~-I)~4~]^+^[FeI~4~]^-^.
[(\h^5^-C~5~Me~5~)~2~Mo~2~I~2~(\m~2~-I)~2~(\m~2~-O)]
;
_chemical_formula_iupac
                        '[Mo2 (C10 H15)2 I4]  [Fe I4]  , [Mo2 (C10 H15)2 I4 O1]'
_chemical_formula_sum     'C40 H60 Fe1 I12 Mo4 O1'
_chemical_formula_weight     2519.38
_symmetry_cell_setting    'monoclinic'
_space_group_IT_number           11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/m'
loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'x,1/2-y,z'
'-x,-y,-z'
'-x,1/2+y,-z'
_cell_length_a     12.0939(7)
_cell_length_b     15.464(4)
_cell_length_c     16.854(2)
_cell_angle_alpha     90.00
_cell_angle_beta     105.295(6)
_cell_angle_gamma     90.00
_cell_volume     3040.5(14)
_cell_formula_units_z     2
_exptl_crystal_density_diffrn     2.75
_cell_measurement_temperature     20
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
I(1) -0.17329(10)  .12283(8)  .38087(6)  .0558(3)
I(11)  -.00759(10)  .2500  .25322(9)  .0431(4)
I(12) -0.40782(10)  .2500  .22749(9)  .0438(4)
I(21)  .58640(13)  .2500  .46977(9)  .0908(8)
I(22)  .38782(11)  .2500  .68095(8)  .0526(4)
I(23)  .48674(10)  .09349(7)  .57687(8)  .0726(4)
I(31)  .00373(13)  .2500  .88158(11)  .0644(5)
I(32)  .34553(13)  .2500  .89677(10)  .0696(5)
I(33)  .23559(11)  .11593(9) 1.07091(9)  .0786(4)
Mo(1) -0.21411(8)  .15894(7)  .21330(7)  .0287(3)
Mo(21)  .58933(12)  .2500  .63337(9)  .0258(4)
Mo(22)  .38679(12)  .2500  .51708(9)  .0267(4)
Fe  .2028(2)  .2500  .98116(18)  .0408(8)
O(11) -0.2340(10)  .2500  .1344(7)  .029(3)
C(11) -0.3063(12)  .0777(10)  .1015(9)  .042(4)
C(12) -0.3168(11)  .0315(10)  .1699(9)  .041(4)
C(13) -0.2060(12)  .0009(9)  .2124(9)  .040(4)
C(14) -0.1262(11)  .0349(9)  .1734(9)  .041(4)
C(15) -0.1894(11)  .0819(9)  .1022(8)  .039(4)
C(111) -0.4023(13)  .1118(10)  .0337(9)  .048(4)
C(121) -0.4234(13)  .0045(11)  .1922(11)  .060(5)
C(131) -0.1771(15)  -.0655(10)  .2799(11)  .060(5)
C(141)  -.0017(13)  .0164(11)  .1944(12)  .064(5)
C(151) -0.1382(13)  .1204(11)  .0393(9)  .053(4)
C(211)  .6901(17)  .2500  .7720(12)  .047(6)
C(212)  .7234(11)  .1765(9)  .7360(8)  .037(4)
C(213)  .7747(10)  .2039(9)  .6734(8)  .036(3)
C(221)  .1842(14)  .2500  .4821(12)  .039(5)
C(222)  .2217(11)  .1762(9)  .4476(9)  .038(4)
C(223)  .2833(11)  .2029(10)  .3906(8)  .038(3)
C(2111)  .6410(16)  .2500  .8470(12)  .056(7)
C(2121)  .7154(16)  .0857(12)  .7656(11)  .069(5)
C(2131)  .8366(13)  .1484(13)  .6268(11)  .068(5)
C(2211)  .1052(19)  .2500  .5377(17)  .067(8)
C(2221)  .1891(14)  .0837(11)  .4591(13)  .067(6)
C(2231)  .3232(14)  .1471(14)  .3342(10)  .069(5)
H(1111) -0.4253  .0686 -0.0092  .0632
H(1112) -0.3784  .1619  .0084  .0632
H(1113) -0.4668  .1267  .0522  .0632
H(1211) -0.4806  .0495  .1808  .0793
H(1212) -0.4091 -0.0099  .2495  .0793
H(1213) -0.4572 -0.0456  .1611  .0793
H(1311) -0.1101 -0.0499  .3205  .0765
H(1312) -0.1680 -0.1201  .2575  .0765
H(1313) -0.2399 -0.0689  .3053  .0765
H(1411)  .0271  .0078  .2531  .0819
H(1412)  .0399  .0633  .1794  .0819
H(1413)  .0140 -0.0348  .1679  .0819
H(1511) -0.1799  .1673  .0136  .0733
H(1512) -0.1299  .0776  .0009  .0733
H(1513) -0.0600  .1402  .0672  .0733
H(21111)  .5603  .2500  .8299  .0766
H(21112)  .6674  .3001  .8794  .0766
H(21211)  .7148  .0462  .7236  .0876
H(21212)  .6437  .0804  .7813  .0876
H(21213)  .7761  .0750  .8125  .0876
H(21311)  .9174  .1591  .6434  .0892
H(21312)  .8109  .1607  .5682  .0892
H(21313)  .8242  .0882  .6335  .0892
H(22111)  .0270  .2500  .5076  .0803
H(22112)  .1190  .3001  .5730  .0803
H(22211)  .1110  .0724  .4351  .0843
H(22212)  .2078  .0686  .5164  .0843
H(22213)  .2334  .0439  .4339  .0843
H(22311)  .2597  .1212  .2951  .0905
H(22312)  .3695  .1008  .3642  .0905
H(22313)  .3677  .1785  .3058  .0905