#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006453.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_2006453
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1240
_journal_page_last   1244
_publ_section_title
;
  Syntheses and Structures of CuW(py)~2~(H~2~O)~2~O~2~F~4~ and
  CuW(py)~4~O~2~F~4~
;
loop_
_publ_author_name
  ' Halasyamani, Shiv '
  ' Heier, Kevin R.'
  ' Stern, Charlotte L.'
  ' Poeppelmeier*, Kenneth R.'
_chemical_formula_moiety   '[Cu(C~5~H~5~N)~4~] ^2+^ [WO~2~F~4~] ^2-^'
_chemical_formula_sum   'C20 H20 Cu F4 N4 O2 W'
_chemical_formula_weight   671.79
_symmetry_cell_setting   monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall   ?
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a   10.450(2)
_cell_length_b   13.396(3)
_cell_length_c   16.067(7)
_cell_angle_alpha   90
_cell_angle_beta   97.33(2)
_cell_angle_gamma   90
_cell_volume   2230.8(10)
_cell_formula_units_Z   4
_cell_measurement_temperature   153.2
_exptl_crystal_density_diffrn   2.000
_exptl_crystal_density_meas   1.90(5)
_diffrn_ambient_temperature   153.2
_refine_ls_R_factor_obs  .038
_refine_ls_wR_factor_obs  .050
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_calc_attached_atom
  W  .0000  .5000  .0000  .0299(2) Uani ? ?
  Cu  .2500  .2500  .0000  .0161(3) Uani ? ?
  X1  .1185(4)  .3931(3)  .0020(2)  .0210(10)
   Uani ? ?
  X2  .0477(5)  .5452(4)  -.1007(3)  .0330(10)
  Uani ? ?
  X3  .1291(4)  .5811(4)  .0579(3)  .0260(10)
   Uani ? ?
  N1  .4070(5)  .3346(5)  .0347(3)  .016(2) Uani ? ?
  N2  .2394(6)  .2289(5)  .1266(4)  .020(2) Uani ? ?
  C1  .4042(7)  .4153(6)  .0823(5)  .024(2) Uani ? ?
  C2  .5128(9)  .4689(7)  .1134(5)  .033(2) Uani ? ?
  C3  .6310(8)  .4394(7)  .0920(5)  .033(2) Uani ? ?
  C4  .6370(7)  .3573(6)  .0399(6)  .037(3) Uani ? ?
  C5  .5246(7)  .3071(6)  .0111(5)  .026(2) Uani ? ?
  C6  .3089(7)  .1570(6)  .1670(5)  .025(2) Uani ? ?
  C7  .3115(8)  .1420(6)  .2521(5)  .031(2) Uani ? ?
  C8  .2385(8)  .2026(7)  .2969(5)  .031(2) Uani ? ?
  C9  .1679(8)  .2777(7)  .2557(5)  .032(2) Uani ? ?
  C10  .1688(8)  .2885(6)  .1706(5)  .027(2) Uani ? ?
  H1  .3230  .4351  .0957  .0285 equiv ? ?
  H2  .5063  .5250  .1488  .0392 equiv ? ?
  H3  .7072  .4749  .1127  .0401 equiv ? ?
  H4  .7173  .3359  .0243  .0442 equiv ? ?
  H5  .5283  .2522  -.0259  .0307 equiv ? ?
  H6  .3586  .1144  .1364  .0300 equiv ? ?
  H7  .3630  .0904  .2796  .0376 equiv ? ?
  H8  .2372  .1923  .3553  .0377 equiv ? ?
  H9  .1189  .3218  .2855  .0384 equiv ? ?
  H10  .1179  .3397  .1420  .0320 equiv ? ?
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
  W  .0224(3)  .0284(3)  .0375(3)  -.0082(2)  -.0022(2)  -.0085(2)
  Cu  .0142(6)  .0210(7)  .0139(6)  -.0004(5)  .0044(5)  .0008(5)
  X1  .032(3)  .027(3)  .006(2)  .005(2)  .008(2)  .000(2)
  X2  .035(3)  .039(3)  .030(3)  .008(3)  .017(2)  .007(2)
  X3  .017(2)  .031(3)  .030(3)  -.004(2)  -.003(2)  -.013(2)
  N1  .014(3)  .023(3)  .009(3)  .001(3)  .002(2)  .006(3)
  N2  .016(3)  .024(4)  .018(3)   .000(3)  .000(2)  -.002(3)
  C1  .019(4)  .025(4)  .028(4)  .003(3)  .007(3)  .000(4)
  C2  .036(5)  .030(5)  .029(5)  -.005(4)  -.002(4)  -.004(4)
  C3  .026(4)  .036(5)  .036(5)  -.013(4)  -.004(4)  .003(4)
  C4  .011(4)  .026(5)  .074(7)  -.004(3)  .009(4)  .007(5)
  C5  .016(4)  .021(4)  .040(5)  .000(3)  .004(4)  .005(4)
  C6  .025(4)  .024(4)  .027(4)  .005(4)  .006(3)  -.001(4)
  C7  .034(5)  .031(5)  .027(4)  .013(4)  -.001(4)  .005(4)
  C8  .034(5)  .046(5)  .015(4)  .007(4)  .007(3)  .004(4)
  C9  .033(5)  .042(6)  .022(4)  .010(4)  .008(4)  .002(4)
  C10  .022(4)  .032(5)  .027(4)  .011(4)  .008(3)  .005(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  W X1 ? ? 1.891(4) yes
  W X1 ? 5_565 1.891(4) no
  W X2 ? ? 1.855(5) yes
  W X2 ? 5_565 1.855(5) no
  W X3 ? ? 1.883(4) yes
  W X3 ? 5_565 1.883(4) no
  Cu X1 ? ? 2.364(5) yes
  Cu X1 ? 7 2.364(5) no
  Cu N1 ? ? 2.014(6) yes
  Cu N1 ? 7 2.014(6) no
  Cu N2 ? ? 2.071(6) yes
  Cu N2 ? 7 2.071(6) no
  N1 C1 ? ? 1.327(10) no
  N1 C5 ? ? 1.382(9) no
  N2 C6 ? ? 1.326(10) no
  N2 C10 ? ? 1.347(10) no
  C1 C2 ? ? 1.380(10)
   no
  C2 C3 ? ? 1.380(10)
   no
  C3 C4 ? ? 1.390(10)
   no
  C4 C5 ? ? 1.380(10)
   no
  C6 C7 ? ? 1.380(10)
   no
  C7 C8 ? ? 1.380(10)
   no
  C8 C9 ? ? 1.370(10)
   no
  C9 C10 ? ? 1.380(10)
  no