#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006518.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_2006518
_journal_name_full 'Acta Crystallographica Section C'
_journal_year   1997
_journal_volume 53
_journal_page_first   1230
_journal_page_last   1232
_publ_section_title
;
N-(2-Pyridinium)urea Perrhenate
;
loop_
_publ_author_name
  'Velichka Velikova'
  'Rosica Petrova'
  'Olyana Angelova'
_chemical_formula_moiety   'C6 H8 N3 O+.Re O4-'
_chemical_formula_sum   'C6 H8 N3 O5 Re'
_chemical_formula_weight   400.35
_symmetry_cell_setting   triclinic
_symmetry_space_group_name_H-M   'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,-y,-z
_cell_length_a   5.2150(10)
_cell_length_b   9.167(3)
_cell_length_c   10.597(4)
_cell_angle_alpha   74.61(3)
_cell_angle_beta   84.65(2)
_cell_angle_gamma   86.42(5)
_cell_volume   486.0(7)
_cell_formula_units_Z   2
_cell_measurement_temperature   292
_exptl_crystal_density_diffrn   2.735
_diffrn_ambient_temperature   292
_refine_ls_R_factor_obs  .045
_refine_ls_wR_factor_obs  .081
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
  Re1  .36412(5)  .20796(3)  .22564(2)  .03240(8) Uani ? ?
  O11  .0284(15)  .2080(11)  .2342(9)  .065(2) Uani ? ?
  O12  .4599(19)  .1363(12)  .3751(8)  .074(3) Uani ? ?
  O13  .4826(15)  .0999(8)  .1228(7)  .049(2) Uani ? ?
  O14  .4573(19)  .3896(9)  .1687(8)  .061(2) Uani ? ?
  O1  .7225(13)  .4544(7)  .6135(7)  .045(2) Uani ? ?
  N1  .3287(15)  .3624(8)  .7757(7)  .037(2) Uani ? ?
  N2  .5012(16)  .2495(9)  .6095(7)  .040(2) Uani ? ?
  N3  .8387(17)  .3383(12)  .4542(9)  .054(2) Uani ? ?
  C1  .6963(16)  .3502(10)  .5609(8)  .038(2) Uani ? ?
  C2  .3267(14)  .2487(9)  .7110(7)  .033(2) Uani ? ?
  C3  .1350(15)  .1472(9)  .7506(9)  .037(2) Uani ? ?
  C4  -.0402(19)  .1537(12)  .8517(10)  .048(2) Uani ? ?
  C5  -.0422(17)  .2696(12)  .9140(9)  .046(2) Uani ? ?
  C6  .1530(19)  .3673(12)  .8783(9)  .047(2) Uani ? ?
  HN1  .4576  .4355  .7489  .0569 Uiso calc N1
  HN2  .4943  .1700  .5680  .0569 Uiso calc N2
  HN31  .8083  .2565  .4188  .0569 Uiso calc N3
  HN32  .9740  .4046  .4157  .0569 Uiso calc N3
  H3  .1265  .0698  .7067  .0569 Uiso calc C3
  H4  -.1650  .0782  .8807  .0569 Uiso calc C4
  H5  -.1720  .2773  .9812  .0569 Uiso calc C5
  H6  .1617  .4452  .9214  .0569 Uiso calc C6
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
  Re1  .03670(10)
  .03410(10)
   .02990(10)
   -.00980(10)
   .00480(10)
  -.01500(10)
  O11  .036(3)  .101(5)  .065(4)  -.015(3)  .014(3)  -.040(3)
  O12  .075(5)  .101(6)  .043(4)  -.029(5)  -.006(4)  -.007(4)
  O13  .053(3)  .047(3)  .054(3)  -.011(3)  .015(3)  -.029(2)
  O14  .091(6)  .039(3)  .055(4)  -.010(4)  .003(4)  -.015(3)
  O1  .049(3)  .038(3)  .051(3)  -.018(2)  .021(3)  -.020(2)
  N1  .045(3)  .037(3)  .030(3)  -.011(3)  .009(3)  -.012(2)
  N2  .051(5)  .040(3)  .033(3)  .001(3)  .000(3)  -.016(2)
  N3  .043(4)  .080(5)  .050(4)  -.017(3)  .003(3)  -.033(3)
  C1  .036(3)  .050(4)  .034(3)  .008(3)  -.009(3)  -.018(3)
  C2  .032(3)  .038(3)  .031(3)  -.017(2)  -.004(2)  -.011(2)
  C3  .039(3)  .031(3)  .044(4)  -.010(3)  -.016(3)  -.004(3)
  C4  .045(4)  .048(4)  .046(5)  -.015(4)  -.008(4)  .003(4)
  C5  .036(3)  .062(5)  .035(4)  -.014(4)  .001(3)  -.002(4)
  C6  .048(4)  .059(5)  .036(4)  -.014(4)  .012(3)  -.018(3)
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
  Re1 O11 . 1 1.745(8) yes
  Re1 O12 . 1 1.657(9) yes
  Re1 O13 . 1 1.709(8) yes
  Re1 O14 . 1 1.699(8) yes
  O1 C1 . 1 1.247(13) yes
  N1 C2 . 1 1.392(12) yes
  N1 C6 . 1 1.364(12) yes
  N1 HN1 . 1  .950 no
  N2 C1 . 1 1.386(11) yes
  N2 C2 . 1 1.341(11) yes
  N2 HN2 . 1  .950 no
  N3 C1 . 1 1.319(12) yes
  N3 HN31 . 1  .950 no
  N3 HN32 . 1  .950 no
  C2 C3 . 1 1.368(11) yes
  C3 C4 . 1 1.353(13) yes
  C3 H3 . 1  .950 no
  C4 C5 . 1 1.391(17) yes
  C4 H4 . 1  .950 no
  C5 C6 . 1 1.358(14) yes
  C5 H5 . 1  .950 no
  C6 H6 . 1  .950 no