#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007365.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_2007365
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1998
_journal_volume 54
_journal_page_first  736
_journal_page_last  738
_publ_section_title
;
 Bis(pyridinium) Pentachloro(pyridine-N)molybdate(III)
;
loop_
_publ_author_name
  'Modec, Barbara'
  'Papoular, Robert'
  'Bren\<ci\<c, Jurij V.'
_chemical_formula_moiety  'C13 H14 N3 1+, N O3 1-'
_chemical_formula_sum  'C13 H14 N4 O3'
_chemical_formula_weight  274.28
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  'x+1/2, -y+1/2, z'
_cell_length_a  17.020(4)
_cell_length_b  13.906(3)
_cell_length_c  5.8110(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1375.3(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.325
_diffrn_ambient_temperature  293(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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .29629(12)  .17860(14)  .4918(3)  .0605(6) Uani d . 1 . . O
  O2  .33345(13)  .05748(13)  .6922(5)  .0706(6) Uani d . 1 . . O
  O3  .30419(16)  .18894(16)  .8656(4)  .0742(7) Uani d . 1 . . O
  N1  .28541(13)  .38988(15)  .8253(4)  .0510(6) Uani d . 1 . . N
  H1  .2937  .3289  .8295  .061 Uiso calc R 1 . . H
  N2  .20213(12)  .50524(13)  .6687(5)  .0538(6) Uani d . 1 . . N
  H2A  .2200  .5488  .7598  .065 Uiso calc R 1 . . H
  H2B  .1661  .5193  .5707  .065 Uiso calc R 1 . . H
  N3  .20330(12)  .34896(15)  .5346(4)  .0503(6) Uani d . 1 . . N
  H3  .2326  .2989  .5206  .060 Uiso calc R 1 . . H
  N4  .31197(12)  .14137(14)  .6825(5)  .0518(5) Uani d . 1 . . N
  C1  .22983(14)  .41747(16)  .6792(6)  .0437(6) Uani d . 1 . . C
  C2  .33320(14)  .44491(17)  .9755(5)  .0457(6) Uani d . 1 . . C
  C3  .35967(15)  .3996(2) 1.1712(6)  .0573(7) Uani d . 1 . . C
  H3A  .3450  .3364 1.2008  .069 Uiso calc R 1 . . H
  C4  .40773(17)  .4472(3) 1.3232(6)  .0685(8) Uani d . 1 . . C
  H4  .4255  .4161 1.4549  .082 Uiso calc R 1 . . H
  C5  .42967(18)  .5405(3) 1.2817(6)  .0690(9) Uani d . 1 . . C
  H5  .4614  .5731 1.3861  .083 Uiso calc R 1 . . H
  C6  .40436(17)  .5855(2) 1.0837(6)  .0653(9) Uani d . 1 . . C
  H6  .4196  .6485 1.0539  .078 Uiso calc R 1 . . H
  C7  .35661(15)  .53807(19)  .9294(6)  .0547(7) Uani d . 1 . . C
  H7  .3403  .5685  .7953  .066 Uiso calc R 1 . . H
  C8  .13332(15)  .34904(17)  .4027(4)  .0423(6) Uani d . 1 . . C
  C9  .06448(16)  .39061(19)  .4784(5)  .0544(7) Uani d . 1 . . C
  H9  .0631  .4224  .6192  .065 Uiso calc R 1 . . H
  C10  -.00211(18)  .3849(2)  .3450(7)  .0714(9) Uani d . 1 . . C
  H10  -.0483  .4138  .3954  .086 Uiso calc R 1 . . H
  C11  -.0013(2)  .3375(3)  .1403(8)  .0822(11) Uani d . 1 . . C
  H11  -.0467  .3338  .0516  .099 Uiso calc R 1 . . H
  C12  .0669(2)  .2951(2)  .0654(6)  .0747(10) Uani d . 1 . . C
  H12  .0675  .2623  -.0741  .090 Uiso calc R 1 . . H
  C13  .13471(16)  .30063(18)  .1953(6)  .0550(7) Uani d . 1 . . C
  H13  .1808  .2720  .1437  .066 Uiso calc R 1 . . H
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
  O1  .0756(13)  .0545(11)  .0513(13)  .0151(10)  -.0018(12)  .0049(11)
  O2  .0995(14)  .0438(10)  .0686(12)  .0220(9)  .0155(15)  .0078(12)
  O3  .124(2)  .0485(12)  .0500(14)  .0129(12)  -.0099(14)  -.0056(11)
  N1  .0588(13)  .0391(12)  .0550(14)  .0045(10)  -.0147(12)  .0016(11)
  N2  .0644(13)  .0396(11)  .0574(13)  .0084(10)  -.0189(14)  -.0085(13)
  N3  .0534(13)  .0403(11)  .0573(15)  .0095(9)  -.0109(12)  -.0094(11)
  N4  .0525(12)  .0430(11)  .0601(14)  .0040(10)  .0002(14)  .0023(14)
  C1  .0473(13)  .0422(13)  .0416(12)  .0020(11)  -.0017(15)  .0017(13)
  C2  .0444(13)  .0467(14)  .0459(14)  .0030(12)  -.0059(13)  -.0043(13)
  C3  .0577(16)  .0609(16)  .0532(15)  -.0032(13)  -.0074(18)  .0070(17)
  C4  .0678(19)  .085(2)  .0529(17)  -.0003(17)  -.0123(17)  .0037(16)
  C5  .0637(19)  .079(2)  .064(2)  -.0045(18)  -.0146(17)  -.0178(18)
  C6  .0614(18)  .0521(16)  .083(2)  -.0035(14)  -.0090(18)  -.0113(16)
  C7  .0576(16)  .0497(14)  .0568(16)  .0028(13)  -.0058(15)  -.0015(14)
  C8  .0494(15)  .0359(12)  .0417(14)  -.0026(11)  -.0047(12)  .0036(12)
  C9  .0542(16)  .0537(15)  .0551(17)  -.0007(13)  .0003(15)  .0032(14)
  C10  .0559(18)  .068(2)  .090(3)  .0012(16)  -.008(2)  .011(2)
  C11  .071(2)  .083(2)  .093(3)  -.0128(19)  -.035(2)  .009(2)
  C12  .100(3)  .065(2)  .0583(18)  -.0132(19)  -.022(2)  -.0071(16)
  C13  .0630(17)  .0516(14)  .0506(16)  -.0031(12)  -.0042(18)  -.0020(16)
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
  O1 N4 . 1.252(3) yes
  O2 N4 . 1.224(3) yes
  O3 N4 . 1.260(3) yes
  N1 C1 . 1.328(3) yes
  N1 C2 . 1.417(3) yes
  N2 C1 . 1.310(3) yes
  N3 C1 . 1.348(3) yes
  N3 C8 . 1.416(3) yes
  C2 C3 . 1.376(4) ?
  C2 C7 . 1.382(4) ?
  C3 C4 . 1.374(4) ?
  C4 C5 . 1.371(5) ?
  C5 C6 . 1.379(4) ?
  C6 C7 . 1.378(4) ?
  C8 C9 . 1.379(4) ?
  C8 C13 . 1.381(4) ?
  C9 C10 . 1.375(4) ?
  C10 C11 . 1.360(6) ?
  C11 C12 . 1.373(5) ?
  C12 C13 . 1.381(5) ?
_cod_database_code 2007365