#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012636.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_2012636
loop_
_publ_author_name
'Barthelet, Karin'
'Riou, Didier'
'F\'erey, Gerard'
_publ_section_title
;
CsMoO~2~(HO~3~P-CH~2~-PO~3~): a new metallodiphosphonate with a hybrid
framework
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              m264
_journal_page_last               m265
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cs Mo O2 (C H3 O6 P2)]'
_chemical_formula_moiety         'C H3 Cs Mo O8 P2'
_chemical_formula_sum            'C H3 Cs Mo O8 P2'
_chemical_formula_weight         434
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.5120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.0859(5)
_cell_length_b                   11.8567(7)
_cell_length_c                   9.2347(5)
_cell_measurement_temperature    296(2)
_cell_volume                     811.84(8)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    3.552
_exptl_crystal_density_meas      3.423(8)
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2012636
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'
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
Cs 0.0286(2) 0.0256(2) 0.0145(2) -0.00188(13) 0.00780(14) -0.00111(11)
Mo 0.0163(2) 0.0129(2) 0.0073(2) -0.00014(14) 0.0052(2) -0.00119(12)
P1 0.0161(6) 0.0117(5) 0.0081(5) 0.0007(4) 0.0044(4) -0.0006(4)
P2 0.0148(6) 0.0119(5) 0.0084(5) 0.0011(4) 0.0041(4) -0.0010(4)
O1 0.020(2) 0.020(2) 0.017(2) 0.0004(14) -0.0003(15) -0.0026(13)
O2 0.019(2) 0.0162(14) 0.0111(15) 0.0016(14) 0.0053(13) -0.0020(12)
O3 0.021(2) 0.0145(14) 0.010(2) -0.0013(13) 0.0038(14) -0.0019(12)
O4 0.018(2) 0.017(2) 0.022(2) 0.0012(14) -0.0011(15) -0.0014(14)
O5 0.029(2) 0.0154(15) 0.016(2) 0.0053(14) 0.0137(15) 0.0008(13)
O6 0.022(2) 0.0158(15) 0.013(2) -0.0004(14) 0.0102(13) -0.0012(12)
O7 0.024(2) 0.021(2) 0.013(2) 0.0033(15) 0.0082(14) -0.0011(13)
O8 0.027(2) 0.021(2) 0.011(2) -0.0031(15) 0.0089(14) 0.0011(13)
C 0.026(2) 0.009(2) 0.017(2) -0.001(2) 0.017(2) -0.002(2)
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
Cs 0.68614(4) 0.12463(3) 0.98461(4) 0.02315(13) Uani d . 1 . Cs
Mo 0.98806(5) 0.12786(3) 0.74580(4) 0.01204(12) Uani d . 1 . Mo
P1 0.2533(2) 0.24800(9) 1.07243(12) 0.0121(2) Uani d . 1 . P
P2 0.7315(2) 0.00573(9) 1.40591(12) 0.0119(2) Uani d . 1 . P
O1 0.4390(5) 0.2234(3) 1.2024(4) 0.0214(7) Uani d . 1 . O
O2 0.2154(5) 0.1576(3) 0.9430(4) 0.0157(6) Uani d . 1 . O
O3 0.8023(4) 0.1033(3) 1.5250(4) 0.0159(7) Uani d . 1 . O
O4 0.5394(5) 0.0321(3) 1.2937(4) 0.0222(7) Uani d . 1 . O
O5 0.8509(5) -0.0134(3) 1.3170(4) 0.0184(7) Uani d . 1 . O
O6 0.1041(5) 0.2547(3) 1.1318(4) 0.0162(6) Uani d . 1 . O
O7 0.8717(5) 0.2374(3) 0.7776(4) 0.0190(7) Uani d . 1 . O
O8 0.9228(5) 0.0189(3) 0.8290(4) 0.0196(7) Uani d . 1 . O
C 0.2711(7) 0.3802(3) 0.9863(6) 0.0148(9) Uani d . 1 . C
HA 0.1725 0.3851 0.8831 0.018 Uiso calc R 1 . H
HB 0.3823 0.3797 0.9698 0.018 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
Cs O7 4_566 3.001(3) yes
Cs O8 . 3.081(3) yes
Cs O4 3_657 3.106(3) yes
Cs O1 4_565 3.143(3) yes
Cs O7 . 3.159(3) yes
Cs O5 . 3.257(3) yes
Cs O3 4_565 3.339(3) yes
Cs O8 3_757 3.394(4) yes
Cs O2 3_657 3.443(3) yes
Cs O6 1_655 3.461(3) yes
Cs O1 . 3.552(3) yes
Cs O4 . 3.669(4) yes
Mo O8 . 1.692(3) yes
Mo O7 . 1.697(3) yes
Mo O3 1_554 2.014(3) yes
Mo O2 1_655 2.037(3) yes
Mo O5 3_757 2.115(3) yes
Mo O6 4_665 2.172(3) yes
Mo Cs 4_565 3.9612(5) ?
Mo Cs 3_757 4.1070(5) ?
P1 O6 . 1.513(3) yes
P1 O1 . 1.530(4) yes
P1 O2 . 1.543(3) yes
P1 C . 1.790(4) yes
P2 O5 . 1.514(3) yes
P2 O4 . 1.516(4) yes
P2 O3 . 1.540(3) yes
P2 C 2_647 1.795(4) yes
P2 Cs 3_657 4.1329(12) ?
O1 Cs 4_566 3.143(3) ?
O2 Mo 1_455 2.037(3) ?
O2 Cs 3_657 3.443(3) ?
O3 Mo 1_556 2.014(3) ?
O3 Cs 4_566 3.339(3) ?
O4 Cs 3_657 3.105(3) ?
O5 Mo 3_757 2.115(3) ?
O6 Mo 4_466 2.172(3) ?
O6 Cs 1_455 3.461(3) ?
O7 Cs 4_565 3.001(3) ?
O8 Cs 3_757 3.394(4) ?
C P2 2_657 1.795(4) ?
C HA . 0.97 ?
C HB . 0.97 ?