data_2007364
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_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  '(C5 H6 N 1+)2 , C5 H5 Cl5 Mo N 2-'
_chemical_formula_sum  'C15 H17 Cl5 Mo N3'
_chemical_formula_iupac  '(C5 H6 N)2 [Mo Cl5 (C5 H5 N)]'
_chemical_formula_weight  512.51
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  -x,-y,-z
  1/2+x,+y,1/2-z
  1/2-x,1/2+y,1/2+z
  +x,1/2-y,+z
_cell_length_a  18.317(13)
_cell_length_b  14.590(7)
_cell_length_c  7.431(3)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  1985.8(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.714
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .039
_refine_ls_wR_factor_obs  .033
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
  Mo .59927(6) .75000 .63168(12) .0367(5) Uani d ?
  Cl1 .60162(11) .58205(10) .6314(2) .0515(11) Uani d ?
  Cl2 .67003(15) .75000 .3551(3) .0573(18) Uani d ?
  Cl3 .52491(15) .75000 .9057(3) .0515(18) Uani d ?
  Cl4 .71157(15) .75000 .8196(3) .0468(17) Uani d ?
  N1 .4955(4) .75000 .4741(10) .042(6) Uani d ?
  C11 .4626(4) .8278(5) .4274(10) .060(5) Uani d ?
  C12 .3966(5) .8301(5) .3364(10) .067(5) Uani d ?
  C13 .3621(6) .75000 .2923(15) .065(9) Uani d ?
  N2 .6528(6) .5805(5) .0611(10) .082(7) Uani d ?
  C21 .5897(6) .5506(7) .1230(12) .082(8) Uani d ?
  C22 .5810(5) .4616(7) .1620(12) .075(7) Uani d ?
  C23 .6381(6) .4037(5) .1379(13) .078(7) Uani d ?
  C24 .7041(6) .4357(7) .0717(12) .078(7) Uani d ?
  C25 .7100(6) .5259(8) .0356(12) .080(8) Uani d ?
  H11 .48800 .89121 .46800 .14250 Uiso calc C11
  H12 .37453 .89457 .29837 .16750 Uiso calc C12
  H13 .30935 .75000 .22676 .16000 Uiso calc C13
  H21 .54627 .59898 .13836 .19000 Uiso calc C21
  H22 .53038 .43808 .21718 .18000 Uiso calc C22
  H23 .63075 .33402 .16950 .18250 Uiso calc C23
  H24 .74746 .38761 .04868 .18000 Uiso calc C24
  H25 .76013 .55371 -.01397 .19500 Uiso calc C25
  H2 .65888 .64887 .03274 .18750 Uiso calc N2
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 .0331(6) .0304(4) .0467(6) .00000 -.0004(6) .00000
  Cl1 .0493(13) .0329(9) .0724(13) .0022(11) -.0087(14) -.0038(9)
  Cl2 .051(2) .0687(18) .0517(16) .00000 .0042(17) .00000
  Cl3 .051(2) .0452(15) .0584(17) .00000 .0064(17) .00000
  Cl4 .044(2) .0405(15) .0558(16) .00000 -.0070(15) .00000
  N1 .038(6) .031(5) .057(5) .00000 -.011(5) .00000
  C11 .056(6) .050(5) .074(5) -.002(5) -.017(5) -.013(4)
  C12 .065(6) .049(4) .088(6) .005(6) -.023(6) -.009(5)
  C13 .044(9) .074(8) .077(9) .00000 -.018(7) .00000
  N2 .138(10) .040(4) .070(5) -.009(6) -.027(7) .012(4)
  C21 .091(9) .083(7) .072(6) .018(7) .013(7) .012(6)
  C22 .054(7) .082(7) .088(7) -.010(6) .008(6) .029(6)
  C23 .088(8) .043(5) .102(8) -.001(6) -.019(8) .013(5)
  C24 .062(8) .082(7) .089(7) .024(6) -.005(6)  .000(6)
  C25 .063(8) .106(9) .071(6) -.037(7) -.009(6) .015(7)
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
  Mo Cl1 . . 2.451(2) yes
  Mo Cl2 . . 2.430(3) yes
  Mo Cl3 . . 2.450(3) yes
  Mo Cl4 . . 2.486(3) yes
  Mo N1 . . 2.232(8) yes
  Mo Cl1 . 8 2.4508(18) ?
  N1 C11 . . 1.331(8) ?
  N1 C11 . 8 1.331(8) ?
  C11 C12 . . 1.386(12) ?
  C11 H11 . . 1.079(7) ?
  C12 C13 . . 1.368(9) ?
  C12 H12 . . 1.062(7) ?
  C13 H13 . . 1.082(11) ?
  N2 C21 . . 1.318(15) ?
  N2 C25 . . 1.330(15) ?
  N2 H2 . . 1.026(7) ?
  C21 C22 . . 1.340(14) ?
  C21 H21 . . 1.070(10) ?
  C22 C23 . . 1.355(13) ?
  C22 H22 . . 1.071(9) ?
  C23 C24 . . 1.388(15) ?
  C23 H23 . . 1.051(8) ?
  C24 C25 . . 1.347(16) ?
  C24 H24 . . 1.073(10) ?
  C25 H25 . . 1.069(10) ?