#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/70/2007041.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_2007041
loop_
_publ_author_name
'Fettinger, James C.'
'Mattamana, Sundeep P.'
'Poli, Rinaldo'
_publ_section_title
;
Two Tetrahalooxomolybdate(V) Structures, [Ph~3~PNPPh~3~][MoOBr~4~] and
[PPh~4~][MoOI~4~(H~2~O)].
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              184
_journal_page_last               187
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C24 H20 P)[Mo O I4 (H2 O)]'
_chemical_formula_sum            'C24 H22 I4 Mo O2 P'
_chemical_formula_weight         976.93
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.258(2)
_cell_length_b                   13.258(2)
_cell_length_c                   7.8926(15)
_cell_measurement_temperature    153(2)
_cell_volume                     1387.3(4)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    2.339
_refine_ls_R_factor_obs          .0551
_refine_ls_wR_factor_obs         .1212
_[local]_cod_cif_authors_sg_H-M  'P 4/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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               2007041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 .0214(4) .0235(4) .0421(5) -.0042(2) .0066(3) -.0051(3)
Mo1 .0135(7) .0135(7) .027(2) .000 .000 .000
O11 .0135(7) .0135(7) .027(2) .000 .000 .000
O12 .0135(7) .0135(7) .027(2) .000 .000 .000
Mo2 .023(2) .023(2) .017(3) .000 .000 .000
O21 .023(2) .023(2) .017(3) .000 .000 .000
O22 .023(2) .023(2) .017(3) .000 .000 .000
P1 .0148(13) .0148(13) .020(2) .000 .000 .000
C1 .016(4) .020(5) .020(4) .002(4) -.001(4) .000(4)
C2 .021(5) .026(5) .027(5) -.001(4) .003(4) -.005(4)
C3 .041(6) .037(6) .029(6) -.002(5) .004(5) -.007(5)
C4 .020(5) .043(6) .039(6) .010(5) .007(5) .005(5)
C5 .027(5) .024(5) .033(6) -.006(4) .000(5) .009(5)
C6 .010(4) .020(5) .035(6) .003(3) -.005(4) .001(4)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I1 .08406(5) .13377(5) .68544(9) .0290(3) Uani d . 1 . I
Mo1 .2500 .2500 .7318(3) .0180(5) Uani d SPD .71 . Mo
O11 .2500 .2500 .960(2) .0180(5) Uani d SPD .71 . O
O12 .2500 .2500 .436(2) .0180(5) Uani d SPD .71 . O
Mo2 .2500 .2500 .6061(8) .0208(12) Uani d SPD .29 . Mo
O21 .2500 .2500 .378(3) .0208(12) Uani d SPD .29 . O
O22 .2500 .2500 .900(3) .0208(12) Uani d SPD .29 . O
P1 -.2500 .2500 .5000 .0164(10) Uani d S 1 . P
C1 -.1435(7) .2447(7) .3622(12) .019(2) Uani d . 1 . C
C2 -.1413(7) .1727(8) .2332(13) .025(2) Uani d . 1 . C
H2 -.1944(7) .1249(8) .2243(13) .030 Uiso calc R 1 . H
C3 -.0634(9) .1706(9) .1193(14) .036(3) Uani d . 1 . C
H3 -.0616(9) .1205(9) .0332(14) .043 Uiso calc R 1 . H
C4 .0128(8) .2418(8) .1305(15) .034(3) Uani d . 1 . C
H4 .0664(8) .2412(8) .0507(15) .041 Uiso calc R 1 . H
C5 .0109(8) .3135(7) .2570(14) .028(2) Uani d . 1 . C
H5 .0631(8) .3625(7) .2630(14) .034 Uiso calc R 1 . H
C6 -.0668(6) .3150(7) .3766(13) .022(2) Uani d . 1 . C
H6 -.0670(6) .3632(7) .4658(13) .026 Uiso calc R 1 . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I1 Mo1 . 2.7107(8) yes
I1 Mo2 . 2.758(2) yes
Mo1 Mo2 . .992(6) no
Mo1 O22 . 1.33(3) no
Mo1 O11 . 1.80(2) yes
Mo1 O12 . 2.33(2) yes
Mo1 I1 2 2.7107(8) no
Mo1 I1 4 2.7107(8) no
Mo1 I1 3 2.7107(8) no
O12 Mo2 . 1.34(2) no
Mo2 O21 . 1.80(3) yes
Mo2 O22 . 2.32(3) yes
Mo2 I1 2 2.758(2) no
Mo2 I1 4 2.758(2) no
Mo2 I1 3 2.758(2) no
P1 C1 8_566 1.784(9) no
P1 C1 2_455 1.784(9) no
P1 C1 7_556 1.784(9) no
P1 C1 . 1.784(9) no
C1 C6 . 1.384(13) no
C1 C2 . 1.395(13) no
C2 C3 . 1.370(14) no
C3 C4 . 1.39(2) no
C4 C5 . 1.38(2) no
C5 C6 . 1.398(14) no