#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010732.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_2010732
loop_
_publ_author_name
'You, Wan-Sheng'
'Wang, En-Bo'
'Xu, Lin'
'Hu, Chang-Wen'
'Luan, Guo-You'
_publ_section_title
;
Chains of (4,4'-bipyridyl)copper(I) bridged by dimolybdate units
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              289
_journal_page_last               290
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Cu2 Mo2 O7 (C10 H8 N2)2]'
_chemical_formula_moiety         'C20 H16 Cu2 Mo2 N4 O7'
_chemical_formula_sum            'C20 H16 Cu2 Mo2 N4 O7'
_chemical_formula_weight         743.33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.839(2)
_cell_length_b                   9.108(2)
_cell_length_c                   21.319(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2298.8(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    2.148
_refine_ls_R_factor_obs          .028
_refine_ls_wR_factor_obs         .066
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2010732
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-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
Mo .0334(2) .0242(2) .0281(2) -.0017(2) .0090(2) -.00278(14)
Cu .0501(3) .0466(3) .0123(2) -.0046(3) -.0002(2) .0005(2)
O1 .057(2) .035(2) .037(2) -.014(2) .012(2) -.0057(13)
O2 .055(2) .035(2) .049(2) .009(2) .015(2) -.0029(14)
O3 .160(6) .061(4) .054(3) 0 .074(4) 0
O4 .059(3) .071(3) .133(4) .008(2) -.051(3) -.021(3)
N1 .031(2) .035(2) .0150(14) .000(2) -.0029(14) .0011(12)
N2 .031(2) .038(2) .0181(14) -.002(2) -.0024(14) -.0029(13)
C1 .039(2) .033(2) .022(2) -.001(2) .001(2) .006(2)
C2 .037(2) .029(2) .020(2) -.003(2) .002(2) -.0030(15)
C3 .021(2) .034(2) .017(2) .001(2) -.0009(15) -.0026(15)
C4 .041(2) .032(2) .017(2) .000(2) -.002(2) .002(2)
C5 .039(3) .030(2) .019(2) -.002(2) -.002(2) -.003(2)
C6 .026(2) .037(2) .015(2) -.004(2) -.001(2) -.0034(15)
C7 .050(3) .048(3) .025(2) .021(2) -.010(2) -.008(2)
C8 .045(3) .054(3) .024(2) .014(3) -.010(2) -.004(2)
C9 .039(2) .028(2) .021(2) .004(2) .003(2) -.001(2)
C10 .037(2) .027(2) .018(2) .001(2) -.001(2) .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
Mo 0.45340(3) .03341(3) 0.333146(15) .02855(12) Uani d . 1 . Mo
Cu 0.34433(5) -.36438(6) 0.34565(2) .0364(2) Uani d . 1 . Cu
O1 0.3773(3) -.1279(3) 0.34115(12) .0429(8) Uani d . 1 . O
O2 0.3712(3) .1814(3) 0.35402(14) .0463(8) Uani d . 1 . O
O3 0.5 .0568(6) 0.25 .092(2) Uani d S 1 . O
O4 0.5694(4) .0268(4) 0.3807(3) .0877(15) Uani d . 1 . O
N1 0.3575(3) -.4170(3) 0.25812(13) .0269(7) Uani d . 1 . N
N2 0.3547(3) -.5925(4) -0.06575(14) .0289(7) Uani d . 1 . N
C1 0.3589(4) -.5573(5) 0.2387(2) .0316(9) Uani d . 1 . C
H1 0.358(3) -.630(4) 0.2675(16) .018(9) Uiso d . 1 . H
C2 0.3635(4) -.5968(4) 0.1764(2) .0288(9) Uani d . 1 . C
H2 0.360(4) -.702(5) 0.1667(16) .032(11) Uiso d . 1 . H
C3 0.3641(3) -.4890(4) 0.1301(2) .0240(8) Uani d . 1 . C
C4 0.3644(4) -.3437(4) 0.1500(2) .0299(9) Uani d . 1 . C
H4 0.368(4) -.267(5) 0.1203(18) .037(12) Uiso d . 1 . H
C5 0.3624(4) -.3130(4) 0.2135(2) .0295(9) Uani d . 1 . C
H5 0.359(3) -.211(4) 0.2282(16) .024(10) Uiso d . 1 . H
C6 0.3616(3) -.5267(4) 0.0621(2) .0262(8) Uani d . 1 . C
C7 0.3044(4) -.4378(5) 0.0201(2) .0409(12) Uani d . 1 . C
H7 0.272(4) -.359(5) 0.034(2) .043(13) Uiso d . 1 . H
C8 0.3038(4) -.4733(6) -0.0430(2) .0413(11) Uani d . 1 . C
H8 0.263(4) -.415(5) -0.067(2) .052(14) Uiso d . 1 . H
C9 0.4095(4) -.6791(4) -0.0252(2) .0292(9) Uani d . 1 . C
H9 0.446(3) -.765(4) -0.0411(15) .019(9) Uiso d . 1 . H
C10 0.4153(4) -.6494(4) 0.0386(2) .0276(9) Uani d . 1 . C
H10 0.460(4) -.710(5) 0.065(2) .041(12) Uiso d . 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
Mo O4 . 1.709(4) yes
Mo O2 . 1.721(3) yes
Mo O1 . 1.732(3) yes
Mo O3 . 1.8687(8) yes
Cu N1 . 1.933(3) yes
Cu N2 7_546 1.933(3) yes
Cu O1 . 2.191(3) yes
O3 Mo 3_655 1.8690(10) ?
N1 C1 . 1.343(5) yes
N1 C5 . 1.344(5) yes
N2 C8 . 1.332(5) yes
N2 C9 . 1.339(5) yes
N2 Cu 7_545 1.933(3) ?
C1 C2 . 1.378(5) ?
C2 C3 . 1.392(5) ?
C3 C4 . 1.390(5) ?
C3 C6 . 1.489(5) yes
C4 C5 . 1.382(5) ?
C6 C7 . 1.385(6) ?
C6 C10 . 1.381(5) ?
C7 C8 . 1.384(5) ?
C9 C10 . 1.388(5) ?
C1 H1 . .905 ?
C2 H2 . .976 ?
C4 H4 . .944 ?
C5 H5 . .979 ?
C7 H7 . .869 ?
C8 H8 . .879 ?
C9 H9 . .955 ?
C10 H10 . .953 ?