#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005362.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_2005362
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first  2145
_journal_page_last  2148
_publ_section_title
;
A 3:1 Disordered Solid Solution of
Di-\m-methoxo-O:O-bis[trimethoxooxomolybdenum(VI)] and
Di-\m-methoxo-O:O-bis[chlorodimethoxooxomolybdenum(VI)]
;
_chemical_formula_moiety  '(C8 H24 Mo2 O10)0.75, (C6 H18 Cl2 Mo2 O8)0.25'
_chemical_formula_sum  'C7.5 H22.5 Cl0.5 Mo2 O9.5'
_chemical_formula_weight  474.36
_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  11.798(3)
_cell_length_b  10.259(3)
_cell_length_c  13.326(4)
_cell_angle_alpha  90.
_cell_angle_beta  92.38(7)
_cell_angle_gamma  90.
_cell_volume  1611.5(8)
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.955
_cell_measurement_temperature  160(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
 Mo1 1 0.47793(3) 0.12978(3) 0.41507(2) 0.02104(13)
 O11 1 0.3593(3) 0.1708(3) 0.3475(2) 0.0345(7)
 Cl1 0.15(2) 0.6021(19) 0.302(2) 0.3792(17) 0.054(11)
 O12 0.85(2) 0.5896(9) 0.2514(7) 0.3796(8) 0.031(2)
 C12 0.85(2) 0.5903(5) 0.3908(11) 0.3916(5) 0.037(2)
 H12A 0.85(2) 0.5944(34) 0.4324(11) 0.3256(6) 0.055
 H12B 0.85(2) 0.6563(20) 0.4166(11) 0.4341(25) 0.055
 H12C 0.85(2) 0.5207(17) 0.4184(11) 0.4231(28) 0.055
 O13 1 0.5437(2) 0.0225(3) 0.3201(2) 0.0296(6)
 C13 1 0.6538(4) -0.0225(5) 0.3013(4) 0.0442(12)
 H13A 1 0.6513(7) -0.0756(32) 0.2401(16) 0.066
 H13B 1 0.6824(13) -0.0754(32) 0.3581(13) 0.066
 H13C 1 0.7043(9) 0.0522(5) 0.2925(29) 0.066
 O14 1 0.4489(2) 0.2337(3) 0.5272(2) 0.0298(7)
 C14 1 0.5124(4) 0.2758(5) 0.6133(4) 0.0415(11)
 H14A 1 0.5268(26) 0.2016(8) 0.6584(13) 0.062
 H14B 1 0.4697(14) 0.3427(25) 0.6481(15) 0.062
 H14C 1 0.5848(14) 0.3123(32) 0.5932(4) 0.062
 O15 1 0.4013(2) -0.0277(3) 0.4782(2) 0.0223(6)
 C15 1 0.2858(4) -0.0634(5) 0.4551(4) 0.0407(12)
 H15A 1 0.2635(10) -0.1334(25) 0.5003(19) 0.061
 H15B 1 0.2782(7) -0.0938(34) 0.3855(9) 0.061
 H15C 1 0.2367(5) 0.0124(11) 0.4639(27) 0.061
 Mo2 1 -0.06440(3) 0.13010(3) 0.06119(3) 0.02611(13)
 O21 1 -0.1823(3) 0.1349(3) 0.1270(2) 0.0371(7)
 Cl2 0.34(3) 0.0093(6) 0.3418(7) 0.0818(6) 0.046(3)
 O22 0.66(3) -0.0147(10) 0.3144(11) 0.0465(11) 0.039(2)
 C22 0.66(3) 0.0253(9) 0.398(2) 0.1127(11) 0.047(2)
 H22A 0.66(3) -0.0360(13) 0.4549(42) 0.1334(34) 0.070
 H22B 0.66(3) 0.0848(35) 0.4501(43) 0.0832(18) 0.070
 H22C 0.66(3) 0.0571(44) 0.3506(22) 0.1714(21) 0.070
 O23 1 -0.1312(3) 0.1723(4) -0.0631(3) 0.0501(9)
 C23 1 -0.1040(7) 0.2301(8) -0.1544(5) 0.085(3)
 H23A 1 -0.1739(7) 0.2544(52) -0.1921(20) 0.127
 H23B 1 -0.0610(44) 0.1682(21) -0.1939(20) 0.127
 H23C 1 -0.0580(42) 0.3083(32) -0.1410(5) 0.127
 O24 1 0.0379(3) 0.1025(4) 0.1678(3) 0.0519(10)
 C24 1 0.1554(5) 0.1131(8) 0.1889(6) 0.084(3)
 H24A 1 0.1932(8) 0.0335(24) 0.1670(40) 0.126
 H24B 1 0.1697(6) 0.1247(57) 0.2613(8) 0.126
 H24C 1 0.1852(10) 0.1883(34) 0.1530(34) 0.126
 O25 1 -0.0799(2) -0.0621(3) 0.0308(2) 0.0304(7)
 C25 1 -0.1672(5) -0.1404(5) 0.0711(6) 0.066(2)
 H25A 1 -0.1551(24) -0.2319(8) 0.0533(32) 0.098
 H25B 1 -0.2412(6) -0.1115(32) 0.0433(28) 0.098
 H25C 1 -0.1651(27) -0.1315(37) 0.1444(6) 0.098
_cod_database_code 2005362